Comparison of Observed and Calculated Molecular Vibrational Frequencies
= Animations for Vibrational Mode of Molecules =

Molecule Formula Irreducible Representation Exp / cm-1 Calcd / cm-1 Scale Factor (Calcd-Exp)/Exp Rank No.
acetaldehyde CH3CHO A' 3005 3135 0.9585 4.33% C 151
A' 2917 3021 0.9656 3.57% D
A' 2822 2871 0.9829 1.74% C
A' 1743 1808 0.9640 3.73% C
A' 1441 1460 0.9870 1.32% C
A' 1400 1420 0.9859 1.43% C
A' 1352 1378 0.9811 1.92% C
A' 1113 1128 0.9867 1.35% C
A' 919 886 1.0372 -3.59% C
A' 509 510 0.9980 0.20% C
A'' 2967 3075 0.9649 3.64% C
A'' 1420 1469 0.9666 3.45% C
A'' 1107.3 1132 0.9782 2.23% C
A'' 763 776 0.9832 1.70% C
A'' 150 151 0.9934 0.67% C
acetic acid CH3COOH A' 3583 3758 0.9534 4.88% B 174
A' 3051 3162 0.9649 3.64% B
A' 2944 3052 0.9646 3.67% B
A' 1788 1818 0.9835 1.68% B
A' 1430 1473 0.9708 3.01% C
A' 1382 1407 0.9822 1.81% B
A' 1264 1323 0.9554 4.67% B
A' 1182 1206 0.9801 2.03% B
A' 989 999 0.9900 1.01% B
A' 847 859 0.9860 1.42% B
A' 581 586 0.9915 0.86% B
A' 428 424 1.0094 -0.93% B
A'' 2996 3111 0.9630 3.84% B
A'' 1430 1477 0.9682 3.29% C
A'' 1048 1067 0.9822 1.81% B
A'' 642 663 0.9683 3.27% B
A'' 534 544 0.9816 1.87% B
A'' 93 71 1.3099 -23.66% E
acetone CH3COCH3 A1 3019 3140 0.9615 4.01% C 189
A1 2937 3031 0.9690 3.20% D
A1 1731 1786 0.9692 3.18% C
A1 1435 1472 0.9749 2.58% C
A1 1364 1385 0.9848 1.54% C
A1 1066 1083 0.9843 1.59% C
A1 777 782 0.9936 0.64% C
A1 385 380 1.0132 -1.30% C
A2 2963 3080 0.9620 3.95% E
A2 1426 1465 0.9734 2.73% E
A2 877 884 0.9921 0.80% E
A2 105 69 1.5217 -34.29% D
B1 3019 3139 0.9618 3.97% C
B1 2937 3024 0.9712 2.96% D
B1 1410 1462 0.9644 3.69% C
B1 1364 1387 0.9834 1.69% C
B1 1216 1232 0.9870 1.32% C
B1 891 889 1.0022 -0.22% C
B1 530 536 0.9888 1.13% C
B2 2972 3086 0.9631 3.84% C
B2 1454 1488 0.9772 2.34% C
B2 1091 1116 0.9776 2.29% C
B2 484 490 0.9878 1.24% C
B2 109 131 0.8321 20.18% D
acetonitrile CH3CN A1 2954 3047 0.9695 3.15% A 143
A1 2267 2362 0.9598 4.19% A
A1 1385 1412 0.9809 1.95% C
A1 920 930 0.9892 1.09% A
E 3009 3117 0.9654 3.59% A
E 1448 1475 0.9817 1.86% D
E 1041 1061 0.9811 1.92% A
E 362 382 0.9476 5.52% B
acetylene CHCH PIG 612 657 0.9315 7.35% C 118
PIU 730 773 0.9444 5.89% A
SGG 3374 3523 0.9577 4.42% C
SGG 1974 2062 0.9573 4.46% C
SGU 3289 3420 0.9617 3.98% B
acrolein CH2CHCHO A' 3103 3223 0.9628 3.87% C 185
A' 3028 3171 0.9549 4.72% D
A' 3000 3131 0.9582 4.37% D
A' 2800 2883 0.9712 2.96% C
A' 1724 1771 0.9735 2.73% C
A' 1625 1674 0.9707 3.02% C
A' 1420 1455 0.9759 2.46% C
A' 1360 1387 0.9805 1.99% C
A' 1275 1298 0.9823 1.80% C
A' 1158 1171 0.9889 1.12% C
A' 912 921 0.9902 0.99% C
A' 564 573 0.9843 1.60% C
A' 327 324 1.0093 -0.92% C
A'' 993 1033 0.9613 4.03% B
A'' 980 1025 0.9561 4.59% E
A'' 959 998 0.9609 4.07% B
A'' 593 609 0.9737 2.70% C
A'' 157 167 0.9401 6.37% C
ammonia NH3 A1 3337 3476 0.9600 4.17% A 14
A1 950 1002 0.9481 5.47% C
E 3444 3604 0.9556 4.65% A
E 1627 1667 0.9760 2.46% A
arsine AsH3 A1 2116 2177 0.9720 2.88% A 21
A1 906 948 0.9557 4.64% B
E 2123 2192 0.9685 3.25% B
E 1003 1024 0.9795 2.09% B
benzene C6H6 A1G 3062 3193 0.9590 4.28% C 218
A1G 992 1012 0.9802 2.02% C
A2G 1326 1381 0.9602 4.15% E
A2U 673 687 0.9796 2.08% B
B1U 3068 3158 0.9715 2.93% C
B1U 1010 1023 0.9873 1.29% C
B1U 995 1017 0.9784 2.21% E
B1U 703 719 0.9777 2.28% E
B2U 1310 1337 0.9798 2.06% C
B2U 1150 1175 0.9787 2.17% C
E1G 849 863 0.9838 1.65% C
E1U 3063 3183 0.9623 3.92% E
E1U 1486 1511 0.9835 1.68% B
E1U 1038 1059 0.9802 2.02% B
E2G 3047 3167 0.9621 3.94% C
E2G 1596 1634 0.9767 2.38% E
E2G 1178 1198 0.9833 1.70% C
E2G 606 622 0.9743 2.64% C
E2U 975 987 0.9878 1.23% C
E2U 410 410 1.0000 0.00% C
bromoacetylene CHCBr SG 3325 3481 0.9552 4.69% B 123
SG 2085 2169 0.9613 4.03% B
PI 618 644 0.9596 4.21% C
SG 618 598 1.0334 -3.24% C
PI 295 299 0.9866 1.36% B
gauche-1-bromo-2-chloroethane gau-CH2ClCH2Br A 3010 3159 0.9528 4.95% D 165
A 3010 3138 0.9592 4.25% D
A 2960 3090 0.9579 4.39% D
A 2960 3072 0.9635 3.78% D
A 1428 1468 0.9728 2.80% D
A 1428 1462 0.9767 2.38% D
A 1299 1339 0.9701 3.08% C
A 1260 1297 0.9715 2.94% C
A 1190 1211 0.9827 1.76% D
A 1127 1147 0.9826 1.77% C
A 1025 1040 0.9856 1.46% C
A 923 929 0.9935 0.65% C
A 856 869 0.9850 1.52% C
A 664 658 1.0091 -0.90% C
A 571 555 1.0288 -2.80% C
A 385 381 1.0105 -1.04% C
A 251 241 1.0415 -3.98% D
A 107 97 1.1031 -9.35% D
trans-1-bromo-2-chloroethane tr-CH2ClCH2Br A' 2960 3114 0.9505 5.20% D 164
A' 2960 3103 0.9539 4.83% D
A' 1446 1490 0.9705 3.04% D
A' 1444 1486 0.9717 2.91% C
A' 1284 1322 0.9713 2.96% C
A' 1203 1237 0.9725 2.83% C
A' 1052 1059 0.9934 0.67% C
A' 726 717 1.0126 -1.24% C
A' 630 616 1.0227 -2.22% C
A' 251 242 1.0372 -3.59% C
A' 202 191 1.0576 -5.45% C
A" 3010 3187 0.9445 5.88% D
A" 3010 3161 0.9522 5.02% D
A" 1259 1293 0.9737 2.70% C
A" 1111 1130 0.9832 1.71% D
A" 961 976 0.9846 1.56% C
A" 763 770 0.9909 0.92% D
A" 123 109 1.1284 -11.38% C
bromoethane CH3CH2Br A' 2988 3101 0.9636 3.78% C 168
A' 2937 3086 0.9517 5.07% B
A' 2880 3024 0.9524 5.00% B
A' 1451 1499 0.9680 3.31% D
A' 1451 1485 0.9771 2.34% D
A' 1386 1413 0.9809 1.95% B
A' 1252 1279 0.9789 2.16% E
A' 1061 1077 0.9851 1.51% D
A' 964 971 0.9928 0.73% B
A' 583 545 1.0697 -6.52% B
A' 290 282 1.0284 -2.76% B
A'' 3018 3159 0.9554 4.67% B
A'' 2988 3113 0.9598 4.18% C
A'' 1451 1483 0.9784 2.21% D
A'' 1248 1263 0.9881 1.20% E
A'' 964 1033 0.9332 7.16% D
A'' 770 774 0.9948 0.52% B
A'' 247 257 0.9611 4.05% C
bromomethane CH3Br A1 2935 3079 0.9532 4.91% E 84
A1 1306 1336 0.9775 2.30% A
A1 611 586 1.0427 -4.09% A
E 3056 3185 0.9595 4.22% A
E 1443 1473 0.9796 2.08% A
E 955 964 0.9907 0.94% A
bromosilane SiH3Br A1 2200 2248 0.9786 2.18% D 44
A1 930 942 0.9873 1.29% C
A1 430 407 1.0565 -5.35% C
E 2196 2265 0.9695 3.14% C
E 950 954 0.9958 0.42% B
E 633 629 1.0064 -0.63% B
bromotrichloromethane CBrCl3 A1 716 680 1.0529 -5.03% C 93
A1 422 414 1.0193 -1.90% C
A1 247 242 1.0207 -2.02% C
E 775 734 1.0559 -5.29% C
E 295 296 0.9966 0.34% C
E 193 190 1.0158 -1.55% C
bromotrichlorosilane SiBrCl3 A1 545 532 1.0244 -2.39% C 45
A1 368 354 1.0395 -3.80% C
A1 191 187 1.0214 -2.09% C
E 610 591 1.0321 -3.11% C
E 205 204 1.0049 -0.49% C
E 135 130 1.0385 -3.70% C
1,3-butadiene CH2CHCHCH2 AG 3087 3220 0.9587 4.31% D 205
AG 3003 3135 0.9579 4.40% D
AG 2992 3123 0.9581 4.38% D
AG 1630 1700 0.9588 4.29% D
AG 1438 1473 0.9762 2.43% D
AG 1280 1313 0.9749 2.58% D
AG 1196 1226 0.9755 2.51% D
AG 894 899 0.9944 0.56% D
AG 512 518 0.9884 1.17% D
AU 1013 1052 0.9629 3.85% B
AU 908 937 0.9691 3.19% B
AU 522 535 0.9757 2.49% B
AU 162 172 0.9419 6.17% B
BG 976 997 0.9789 2.15% D
BG 912 937 0.9733 2.74% D
BG 770 777 0.9910 0.91% D
BU 3101 3221 0.9627 3.87% B
BU 3055 3136 0.9742 2.65% B
BU 2984 3132 0.9527 4.96% B
BU 1596 1646 0.9696 3.13% B
BU 1381 1414 0.9767 2.39% B
BU 1294 1320 0.9803 2.01% B
BU 990 1004 0.9861 1.41% B
BU 301 299 1.0067 -0.66% B
1,3-butadiyne HCCCCH PIG 627 671 0.9344 7.02% C 201
PIG 482 536 0.8993 11.20% C
PIU 630 673 0.9361 6.83% B
PIU 231 238 0.9706 3.03% E
SGG 3293 3474 0.9479 5.50% D
SGG 2184 2281 0.9575 4.44% C
SGG 874 916 0.9541 4.81% C
SGU 3329 3476 0.9577 4.42% C
SGU 2020 2105 0.9596 4.21% C
anti-butane tr-CH3CH2CH2CH3 AG 2965 3082 0.9620 3.95% C 216
AG 2872 3018 0.9516 5.08% C
AG 2853 2999 0.9513 5.12% E
AG 1460 1505 0.9701 3.08% C
AG 1442 1488 0.9691 3.19% D
AG 1382 1410 0.9801 2.03% C
AG 1361 1391 0.9784 2.20% D
AG 1151 1166 0.9871 1.30% C
AG 1059 1064 0.9953 0.47% C
AG 837 839 0.9976 0.24% C
AG 425 423 1.0047 -0.47% C
AU 2968 3080 0.9636 3.77% C
AU 2930 3040 0.9638 3.75% C
AU 1461 1500 0.9740 2.67% C
AU 1257 1289 0.9752 2.55% C
AU 948 963 0.9844 1.58% B
AU 731 737 0.9919 0.82% B
AU 194 222 0.8739 14.43% E
AU 102 116 0.8793 13.73% E
BG 2965 3075 0.9642 3.71% C
BG 2912 3017 0.9652 3.61% C
BG 1460 1499 0.9740 2.67% C
BG 1300 1331 0.9767 2.38% C
BG 1180 1207 0.9776 2.29% D
BG 803 813 0.9877 1.25% D
BG 225 258 0.8721 14.67% E
BU 2968 3083 0.9627 3.87% C
BU 2870 3017 0.9513 5.12% C
BU 2853 3007 0.9488 5.40% E
BU 1461 1512 0.9663 3.49% C
BU 1461 1492 0.9792 2.12% C
BU 1379 1412 0.9766 2.39% B
BU 1290 1322 0.9758 2.48% B
BU 1009 1014 0.9951 0.50% C
BU 964 980 0.9837 1.66% B
BU 271 257 1.0545 -5.17% E
gauche-butane g-CH3CH2CH2CH3 A 2968 3091 0.9602 4.14% C 217
A 2968 3078 0.9643 3.71% C
A 2920 3035 0.9621 3.94% D
A 2870 3021 0.9500 5.26% C
A 2860 3002 0.9527 4.97% D
A 1460 1510 0.9669 3.42% C
A 1460 1505 0.9701 3.08% C
A 1450 1488 0.9745 2.62% D
A 1380 1415 0.9753 2.54% C
A 1350 1375 0.9818 1.85% C
A 1281 1313 0.9756 2.50% C
A 1168 1193 0.9790 2.14% D
A 1077 1083 0.9945 0.56% D
A 980 992 0.9879 1.22% D
A 827 832 0.9940 0.60% D
A 788 792 0.9949 0.51% C
A 320 322 0.9938 0.63% C
A 201 251 0.8008 24.88% E
A 101 114 0.8860 12.87% E
B 2968 3084 0.9624 3.91% C
B 2968 3079 0.9639 3.74% C
B 2920 3037 0.9615 4.01% D
B 2870 3018 0.9510 5.16% C
B 2860 3004 0.9521 5.03% D
B 1460 1507 0.9688 3.22% C
B 1460 1499 0.9740 2.67% C
B 1450 1486 0.9758 2.48% D
B 1380 1414 0.9760 2.46% C
B 1370 1374 0.9971 0.29% D
B 1233 1289 0.9566 4.54% C
B 1133 1152 0.9835 1.68% D
B 980 972 1.0082 -0.82% D
B 955 961 0.9938 0.63% C
B 747 752 0.9934 0.67% C
B 469 434 1.0806 -7.46% D
B 197 215 0.9163 9.14% E
2-butanone [trans] tr-CH3COCH2CH3 A' 2983 3137 0.9509 5.16% D 215
A' 2983 3113 0.9582 4.36% D
A' 2910 3032 0.9598 4.19% D
A' 2910 3028 0.9610 4.05% D
A' 2884 3007 0.9591 4.26% D
A' 1716 1783 0.9624 3.90% C
A' 1460 1501 0.9727 2.81% D
A' 1422 1479 0.9615 4.01% D
A' 1413 1467 0.9632 3.82% D
A' 1373 1417 0.9689 3.20% D
A' 1346 1387 0.9704 3.05% C
A' 1263 1370 0.9219 8.47% D
A' 1182 1185 0.9975 0.25% D
A' 1089 1104 0.9864 1.38% C
A' 997 1001 0.9960 0.40% C
A' 939 941 0.9979 0.21% C
A' 760 752 1.0106 -1.05% D
A' 590 590 1.0000 0.00% D
A' 413 401 1.0299 -2.91% C
A' 260 247 1.0526 -5.00% C
A'' 2983 3104 0.9610 4.06% C
A'' 2983 3086 0.9666 3.45% E
A'' 2941 3041 0.9671 3.40% D
A'' 1460 1493 0.9779 2.26% D
A'' 1413 1453 0.9725 2.83% D
A'' 1263 1284 0.9836 1.66% C
A'' 1108 1130 0.9805 1.99% C
A'' 952 956 0.9958 0.42% C
A'' 768 762 1.0079 -0.78% C
A'' 460 476 0.9664 3.48% C
A'' 201 198 1.0152 -1.49% C
A'' 106 102 1.0392 -3.77% E
A'' 87 56 1.5536 -35.63% C
2-butyne CH3CCCH3 A'1 2916 3021 0.9652 3.60% C 210
A'1 2240 2358 0.9500 5.27% E
A'1 1380 1416 0.9746 2.61% C
A'1 725 724 1.0014 -0.14% E
A''1 - 35 - - IA
A''2 2938 3021 0.9725 2.83% B
A''2 1382 1419 0.9739 2.68% B
A''2 1152 1170 0.9846 1.56% B
E' 2973 3076 0.9665 3.46% B
E' 1456 1481 0.9831 1.72% B
E' 1054 1065 0.9897 1.04% B
E' 213 201 1.0597 -5.63% C
E'' 2966 3075 0.9646 3.67% D
E'' 1448 1481 0.9777 2.28% C
E'' 1029 1045 0.9847 1.55% C
E'' 371 387 0.9587 4.31% C
carbon dioxide [12CO2] (12)CO2 SGG 1333 1373 0.9709 3.00% C 58
PIU 667 669 0.9970 0.30% A
SGU 2349 2420 0.9707 3.02% A
carbon dioxide [13CO2] (13)CO2 SGG 1334 1373 0.9716 2.92% C 59
PIU 649 650 0.9985 0.15% A
SGU 2283 2351 0.9711 2.98% A
carbon tetrachloride CCl4 A1 459 447 1.0268 -2.61% C 77
E 217 220 0.9864 1.38% C
T2 776 733 1.0587 -5.54% E
T2 314 314 1.0000 0.00% C
chloroacetylene CHCCl SG 3340 3484 0.9587 4.31% B 122
SG 2110 2196 0.9608 4.08% B
SG 756 748 1.0107 -1.06% B
PI 604 629 0.9603 4.14% B
PI 326 319 1.0219 -2.15% B
chlorobromomethane CH2BrCl A' 3003 3128 0.9600 4.16% A 102
A' 1482 1446 1.0249 -2.43% E
A' 1231 1263 0.9747 2.60% B
A' 744 714 1.0420 -4.03% B
A' 614 588 1.0442 -4.23% B
A' 229 224 1.0223 -2.18% C
A'' 3066 3212 0.9545 4.76% B
A'' 1128 1155 0.9766 2.39% C
A'' 852 853 0.9988 0.12% B
chloroethane CH3CH2Cl A' 2967 3098 0.9577 4.42% D 167
A' 2946 3083 0.9556 4.65% C
A' 2881 3030 0.9508 5.17% C
A' 1463 1501 0.9747 2.60% D
A' 1448 1490 0.9718 2.90% D
A' 1385 1416 0.9781 2.24% C
A' 1289 1325 0.9728 2.79% C
A' 1081 1087 0.9945 0.56% D
A' 974 979 0.9949 0.51% D
A' 677 651 1.0399 -3.84% C
A' 336 330 1.0182 -1.79% C
A'' 3014 3145 0.9583 4.35% D
A'' 2986 3110 0.9601 4.15% D
A'' 1448 1484 0.9757 2.49% D
A'' 1251 1276 0.9804 2.00% D
A'' 974 1080 0.9019 10.88% D
A'' 786 791 0.9937 0.64% B
A'' 251 261 0.9617 3.98% B
chloromethane CH3Cl A1 2937 3072 0.9561 4.60% E 82
A1 1355 1389 0.9755 2.51% A
A1 732 711 1.0295 -2.87% A
E 3039 3170 0.9587 4.31% B
E 1452 1479 0.9817 1.86% A
E 1017 1030 0.9874 1.28% A
chlorosilane SiH3Cl A1 2201 2250 0.9782 2.23% D 43
A1 949 959 0.9896 1.05% D
A1 551 522 1.0556 -5.26% C
E 2195 2264 0.9695 3.14% B
E 954 958 0.9958 0.42% B
E 664 662 1.0030 -0.30% B
cyclobutane C4H8 A1 2975 3074 0.9678 3.33% E 211
A1 2895 3047 0.9501 5.25% D
A1 1443 1522 0.9481 5.47% C
A1 1001 1012 0.9891 1.10% C
A1 1153 1173 0.9829 1.73% C
A1 197 194 1.0155 -1.52% C
A2 1260 1256 1.0032 -0.32% E
A2 1257 965 1.3026 -23.23% E
B1 1222 1255 0.9737 2.70% E
B1 1219 1165 1.0464 -4.43% C
B1 926 940 0.9851 1.51% C
B2 2987 3107 0.9614 4.02% C
B2 2893 3040 0.9516 5.08% E
B2 1443 1490 0.9685 3.26% C
B2 1001 885 1.1311 -11.59% D
B2 627 640 0.9797 2.07% C
E 2952 3088 0.9560 4.61% C
E 2887 3041 0.9494 5.33% D
E 1447 1483 0.9757 2.49% C
E 1257 1285 0.9782 2.23% C
E 1223 1244 0.9831 1.72% C
E 898 912 0.9846 1.56% C
E 749 754 0.9934 0.67% C
cyclohexane C6H12 A1G 2930 3048 0.9613 4.03% E 220
A1G 2852 2995 0.9523 5.01% C
A1G 1465 1509 0.9708 3.00% C
A1G 1157 1180 0.9805 1.99% C
A1G 802 800 1.0025 -0.25% C
A1G 383 376 1.0186 -1.83% C
A1U 1383 1369 1.0102 -1.01% C
A1U 1157 1131 1.0230 -2.25% C
A1U 1057 1094 0.9662 3.50% C
A2G 1437 1349 1.0652 -6.12% C
A2G 1090 1074 1.0149 -1.47% C
A2U 2915 3054 0.9545 4.77% E
A2U 2860 3005 0.9517 5.07% E
A2U 1437 1495 0.9612 4.04% C
A2U 1030 1041 0.9894 1.07% D
A2U 523 522 1.0019 -0.19% A
EG 2930 3046 0.9619 3.96% E
EG 2897 3001 0.9653 3.59% E
EG 1443 1483 0.9730 2.77% C
EG 1347 1376 0.9789 2.15% C
EG 1266 1292 0.9799 2.05% C
EG 1027 1036 0.9913 0.88% C
EG 785 791 0.9924 0.76% C
EG 426 428 0.9953 0.47% C
EU 2933 3044 0.9635 3.78% A
EU 2863 2994 0.9562 4.58% A
EU 1457 1488 0.9792 2.13% A
EU 1355 1383 0.9798 2.07% B
EU 1261 1285 0.9813 1.90% A
EU 907 917 0.9891 1.10% B
EU 863 863 1.0000 0.00% A
EU 248 228 1.0877 -8.06% C
cyclopropane C3H6 A1' 3038 3127 0.9715 2.93% C 186
A1' 1479 1520 0.9730 2.77% D
A1' 1188 1214 0.9786 2.19% C
A1'' 1126 1148 0.9808 1.95% D
A2' 1070 1087 0.9844 1.59% D
A2'' 3103 3216 0.9649 3.64% C
A2'' 854 862 0.9907 0.94% C
E' 3025 3119 0.9699 3.11% C
E' 1438 1472 0.9769 2.36% C
E' 1029 1050 0.9800 2.04% C
E' 866 880 0.9841 1.62% C
E'' 3082 3195 0.9646 3.67% C
E'' 1188 1210 0.9818 1.85% C
E'' 739 744 0.9933 0.68% C
dibromodichloromethane CBr2Cl2 A1 733 695 1.0547 -5.18% C 101
A1 380 374 1.0160 -1.58% C
A1 242 239 1.0126 -1.24% C
A1 154 151 1.0199 -1.95% C
A2 175 174 1.0057 -0.57% C
B1 768 726 1.0579 -5.47% C
B1 262 263 0.9962 0.38% C
B2 683 645 1.0589 -5.56% C
B2 229 227 1.0088 -0.87% C
dibromodichlorosilane SiBr2Cl2 A1 563 551 1.0218 -2.13% C 49
A1 326 314 1.0382 -3.68% C
A1 182 179 1.0168 -1.65% C
A1 111 106 1.0472 -4.50% C
A2 122 118 1.0339 -3.28% C
B2 605 585 1.0342 -3.31% C
B2 191 182 1.0495 -4.71% E
B1 508 488 1.0410 -3.94% C
B1 174 172 1.0116 -1.15% C
gauche-1,2-dibromoethane gau-CH2BrCH2Br A 3005 3146 0.9552 4.69% D 163
A 2953 3088 0.9563 4.57% D
A 1420 1467 0.9680 3.31% C
A 1278 1313 0.9733 2.74% C
A 1104 1194 0.9246 8.15% C
A 1019 1033 0.9864 1.37% C
A 898 904 0.9934 0.67% C
A 550 538 1.0223 -2.18% C
A 231 228 1.0132 -1.30% C
A 91 76 1.1974 -16.48% D
B 3005 3159 0.9513 5.12% D
B 2953 3080 0.9588 4.30% D
B 1420 1462 0.9713 2.96% C
B 1245 1284 0.9696 3.13% C
B 1104 1125 0.9813 1.90% C
B 836 847 0.9870 1.32% C
B 589 571 1.0315 -3.06% C
B 355 352 1.0085 -0.85% C
trans-1,2-dibromoethane tr-CH2BrCH2Br AG 2972 3110 0.9556 4.64% D 162
AG 1440 1490 0.9664 3.47% C
AG 1255 1287 0.9751 2.55% C
AG 1053 1062 0.9915 0.85% C
AG 660 645 1.0233 -2.27% C
AG 190 184 1.0326 -3.16% C
AU 3037 3193 0.9511 5.14% D
AU 1087 1106 0.9828 1.75% C
AU 753 763 0.9869 1.33% C
AU 118 104 1.1346 -11.86% D
BG 3013 3170 0.9505 5.21% D
BG 1255 1289 0.9736 2.71% C
BG 933 947 0.9852 1.50% C
BU 2974 3118 0.9538 4.84% D
BU 1441 1484 0.9710 2.98% D
BU 1186 1219 0.9729 2.78% C
BU 589 567 1.0388 -3.74% C
BU 193 177 1.0904 -8.29% D
dibromomethane CH2Br2 A1 3009 3134 0.9601 4.15% C 98
A1 1382 1433 0.9644 3.69% C
A1 588 569 1.0334 -3.23% C
A1 169 168 1.0060 -0.59% C
A2 1095 1116 0.9812 1.92% D
B1 3073 3222 0.9538 4.85% B
B1 812 815 0.9963 0.37% B
B2 1195 1226 0.9747 2.59% B
B2 653 613 1.0653 -6.13% B
dichlorine monoxide (35)Cl2O A1 639 626 1.0208 -2.03% D 8
A1 296 286 1.0350 -3.38% C
B2 686 618 1.1100 -9.91% C
1,1-dichloro-2,2-difluoroethene CF2CCl2 A1 1749 1777 0.9842 1.60% B 142
A1 1032 1027 1.0049 -0.48% B
A1 622 624 0.9968 0.32% C
A1 434 431 1.0070 -0.69% C
A1 258 260 0.9923 0.78% C
A2 167 151 1.1060 -9.58% D
B1 564 593 0.9511 5.14% C
B1 323 327 0.9878 1.24% C
B2 1327 1296 1.0239 -2.34% B
B2 989 952 1.0389 -3.74% B
B2 459 452 1.0155 -1.53% C
B2 192 185 1.0378 -3.65% C
trans-1,2-dichloro-1,2-difluoroethene tr-CClFCClF AG 1707 1758 0.9710 2.99% C 138
AG 1186 1165 1.0180 -1.77% C
AG 632 637 0.9922 0.79% C
AG 425 424 1.0024 -0.24% C
AG 288 290 0.9931 0.69% C
AU 333 364 0.9148 9.31% C
AU 140 131 1.0687 -6.43% D
BG 529 556 0.9514 5.10% C
BU 1190 1197 0.9942 0.59% E
BU 892 871 1.0241 -2.35% B
BU 426 427 0.9977 0.23% C
BU 175 177 0.9887 1.14% C
gauche-1,2-dichloroethane gau-CH2ClCH2Cl A 3005 3135 0.9585 4.33% D 161
A 2957 3082 0.9594 4.23% D
A 1433 1470 0.9748 2.58% C
A 1315 1349 0.9748 2.59% C
A 1207 1235 0.9773 2.32% C
A 1027 1047 0.9809 1.95% D
A 948 952 0.9958 0.42% B
A 669 649 1.0308 -2.99% C
A 272 262 1.0382 -3.68% D
A 125 113 1.1062 -9.60% E
B 3005 3149 0.9543 4.79% D
B 2957 3074 0.9619 3.96% C
B 1436 1466 0.9795 2.09% B
B 1292 1328 0.9729 2.79% B
B 1146 1170 0.9795 2.09% D
B 890 895 0.9944 0.56% B
B 693 672 1.0313 -3.03% B
B 410 408 1.0049 -0.49% C
trans-1,2-dichloroethane tr-CH2ClCH2Cl AG 2957 3099 0.9542 4.80% D 160
AG 1445 1490 0.9698 3.11% C
AG 1304 1341 0.9724 2.84% C
AG 1052 1060 0.9925 0.76% C
AG 754 746 1.0107 -1.06% C
AG 300 296 1.0135 -1.33% C
AU 3005 3177 0.9459 5.72% D
AU 1123 1150 0.9765 2.40% B
AU 773 780 0.9910 0.91% B
AU 123 117 1.0513 -4.88% C
BG 3005 3154 0.9528 4.96% D
BG 1264 1299 0.9731 2.77% C
BG 989 1013 0.9763 2.43% C
BU 2983 3107 0.9601 4.16% C
BU 1461 1490 0.9805 1.98% A
BU 1232 1270 0.9701 3.08% B
BU 728 700 1.0400 -3.85% C
BU 222 213 1.0423 -4.05% C
cis-1,2-dichloroethene cis-CHClCHCl A1 3077 3224 0.9544 4.78% C 135
A1 1587 1647 0.9636 3.78% C
A1 1179 1218 0.9680 3.31% C
A1 711 702 1.0128 -1.27% C
A1 173 168 1.0298 -2.89% C
A2 876 906 0.9669 3.42% C
A2 406 419 0.9690 3.20% C
B1 697 711 0.9803 2.01% B
B2 3072 3203 0.9591 4.26% C
B2 1303 1318 0.9886 1.15% C
B2 857 845 1.0142 -1.40% B
B2 571 570 1.0018 -0.18% B
trans-1,2-dichloroethene tr-CHClCHCl AG 3073 3223 0.9535 4.88% C 132
AG 1578 1643 0.9604 4.12% C
AG 1274 1304 0.9770 2.35% C
AG 846 843 1.0036 -0.35% C
AG 350 348 1.0057 -0.57% C
AU 900 928 0.9698 3.11% B
AU 227 213 1.0657 -6.17% C
BG 763 793 0.9622 3.93% B
BU 3090 3220 0.9596 4.21% C
BU 1200 1226 0.9788 2.17% B
BU 828 803 1.0311 -3.02% B
BU 250 238 1.0504 -4.80% D
dichloromethane CH2Cl2 A1 2999 3122 0.9606 4.10% B 95
A1 1467 1457 1.0069 -0.68% C
A1 717 698 1.0272 -2.65% B
A1 282 282 1.0000 0.00% B
A2 1153 1182 0.9755 2.52% B
B1 3040 3200 0.9500 5.26% B
B1 898 901 0.9967 0.33% B
B2 1268 1304 0.9724 2.84% B
B2 758 717 1.0572 -5.41% B
cis-1,2-difluoroethene cis-CHFCHF A1 3135 3239 0.9679 3.32% D 129
A1 1715 1757 0.9761 2.45% C
A1 1266 1280 0.9891 1.11% C
A1 1014 1009 1.0050 -0.49% C
A1 255 236 1.0805 -7.45% D
A2 866 869 0.9965 0.35% E
A2 482 509 0.9470 5.60% E
B1 756 774 0.9767 2.38% B
B2 3135 3216 0.9748 2.58% D
B2 1376 1381 0.9964 0.36% C
B2 1127 1124 1.0027 -0.27% C
B2 768 770 0.9974 0.26% B
dinitrogen monoxide (14)N2O SG 2224 2344 0.9488 5.40% A 1
PI 589 581 1.0138 -1.36% A
SG 1285 1327 0.9683 3.27% A
ethane CH3CH3 A1G 2954 3024 0.9769 2.37% B 154
A1G 1388 1423 0.9754 2.52% B
A1G 995 996 0.9990 0.10% A
A1U 289 307 0.9414 6.23% B
A2U 2896 3025 0.9574 4.45% B
A2U 1379 1407 0.9801 2.03% A
EG 2969 3070 0.9671 3.40% A
EG 1468 1503 0.9767 2.38% A
EG 1190 1217 0.9778 2.27% E
EU 2985 3095 0.9645 3.69% A
EU 1469 1505 0.9761 2.45% C
EU 822 827 0.9940 0.61% A
ethylene CH2CH2 AG 3026 3137 0.9646 3.67% B 124
AG 1623 1684 0.9638 3.76% D
AG 1342 1377 0.9746 2.61% B
AU 1023 1058 0.9669 3.42% E
B1U 2989 3122 0.9574 4.45% A
B1U 1444 1472 0.9810 1.94% B
B2G 943 977 0.9652 3.61% C
B2U 3106 3223 0.9637 3.77% B
B2U 826 835 0.9892 1.09% A
B3G 3103 3194 0.9715 2.93% B
B3G 1236 1238 0.9984 0.16% C
B3U 949 974 0.9743 2.63% A
ethylene oxide C2H4O A1 3006 3089 0.9731 2.76% C 149
A1 1498 1538 0.9740 2.67% B
A1 1271 1300 0.9777 2.28% B
A1 1120 1145 0.9782 2.23% D
A1 877 885 0.9910 0.91% B
A2 3063 3163 0.9684 3.26% D
A2 1300 1172 1.1092 -9.85% E
A2 860 1041 0.8261 21.05% E
B1 3065 3178 0.9644 3.69% B
B1 1142 1166 0.9794 2.10% D
B1 822 819 1.0037 -0.36% B
B2 3006 3082 0.9753 2.53% C
B2 1472 1503 0.9794 2.11% B
B2 1151 1155 0.9965 0.35% D
B2 892 839 1.0632 -5.94% D
ethyleneimine C2H5N A' 3338 3509 0.9513 5.12% C 169
A' 3079 3192 0.9646 3.67% D
A' 3015 3104 0.9713 2.95% D
A' 1482 1525 0.9718 2.90% C
A' 1211 1286 0.9417 6.19% C
A' 1095 1237 0.8852 12.97% D
A' 1090 1112 0.9802 2.02% D
A' 998 998 1.0000 0.00% C
A' 856 867 0.9873 1.29% C
A' 773 773 1.0000 0.00% C
A'' 3079 3178 0.9688 3.22% D
A'' 3015 3099 0.9729 2.79% D
A'' 1463 1496 0.9779 2.26% C
A'' 1268 1267 1.0008 -0.08% C
A'' 1237 1149 1.0766 -7.11% C
A'' 1131 1114 1.0153 -1.50% C
A'' 904 918 0.9847 1.55% C
A'' 817 856 0.9544 4.77% D
ethynylsilane SiH3CCH A1 3311 3459 0.9572 4.47% B 148
A1 2192 2244 0.9768 2.37% B
A1 2055 2142 0.9594 4.23% B
A1 935 944 0.9905 0.96% B
A1 659 629 1.0477 -4.55% D
E 2193 2245 0.9768 2.37% A
E 946 956 0.9895 1.06% D
E 685 715 0.9580 4.38% D
E 668 687 0.9723 2.84% D
E 220 220 1.0000 0.00% E
fluoroacetylene CHCF SG 3355 3494 0.9602 4.14% B 121
SG 2255 2320 0.9720 2.88% B
SG 1055 1074 0.9823 1.80% B
PI 578 633 0.9131 9.52% B
PI 367 427 0.8595 16.35% B
fluoroethane CH3CH2F A' 3003 3098 0.9693 3.16% D 166
A' 2941 3042 0.9668 3.43% D
A' 2915 3033 0.9611 4.05% D
A' 1479 1516 0.9756 2.50% C
A' 1449 1498 0.9673 3.38% D
A' 1395 1422 0.9810 1.94% C
A' 1365 1398 0.9764 2.42% D
A' 1108 1118 0.9911 0.90% C
A' 1048 1045 1.0029 -0.29% D
A' 880 878 1.0023 -0.23% B
A' 415 410 1.0122 -1.20% C
A'' 3003 3116 0.9637 3.76% D
A'' 3003 3081 0.9747 2.60% D
A'' 1449 1481 0.9784 2.21% D
A'' 1277 1296 0.9853 1.49% C
A'' 1048 1181 0.8874 12.69% D
A'' 810 814 0.9951 0.49% C
A'' 243 253 0.9605 4.12% B
fluoromethane CH3F A1 2930 3034 0.9657 3.55% E 80
A1 1464 1479 0.9899 1.02% A
A1 1049 1034 1.0145 -1.43% A
E 3006 3119 0.9638 3.76% A
E 1467 1489 0.9852 1.50% A
E 1182 1184 0.9983 0.17% A
fluorosilane SiH3F A1 2206 2256 0.9778 2.27% D 42
A1 990 992 0.9980 0.20% C
A1 872 833 1.0468 -4.47% B
E 2196 2265 0.9695 3.14% C
E 956 965 0.9907 0.94% C
E 728 718 1.0139 -1.37% B
formaldehyde H2CO A1 2783 2885 0.9646 3.67% A 68
A1 1746 1815 0.9620 3.95% A
A1 1500 1531 0.9798 2.07% A
B1 2843 2942 0.9663 3.48% A
B1 1249 1259 0.9921 0.80% A
B2 1167 1198 0.9741 2.66% A
formic acid HCOOH A' 3570 3737 0.9553 4.68% D 105
A' 2943 3058 0.9624 3.91% C
A' 1770 1816 0.9747 2.60% C
A' 1387 1403 0.9886 1.15% C
A' 1229 1293 0.9505 5.21% C
A' 1105 1124 0.9831 1.72% C
A' 625 630 0.9921 0.80% C
A'' 1033 1052 0.9819 1.84% C
A'' 638 679 0.9396 6.43% C
furan C4H4O A1 3154 3282 0.9610 4.06% D 202
A1 3140 3255 0.9647 3.66% D
A1 1491 1508 0.9887 1.14% C
A1 1384 1410 0.9816 1.88% C
A1 1140 1163 0.9802 2.02% D
A1 1066 1084 0.9834 1.69% C
A1 995 1011 0.9842 1.61% C
A1 871 888 0.9809 1.95% C
A2 863 884 0.9762 2.43% C
A2 728 735 0.9905 0.96% D
A2 613 611 1.0033 -0.33% D
B1 838 853 0.9824 1.79% C
B1 745 755 0.9868 1.34% C
B1 603 619 0.9742 2.65% C
B2 3161 3275 0.9652 3.61% C
B2 3129 3245 0.9643 3.71% C
B2 1556 1589 0.9792 2.12% C
B2 1267 1285 0.9860 1.42% C
B2 1180 1197 0.9858 1.44% C
B2 1040 1057 0.9839 1.63% D
B2 873 894 0.9765 2.41% D
furazan C2H2N2O A1 3140 3269 0.9605 4.11% C 147
A1 1418 1451 0.9773 2.33% B
A1 1316 1343 0.9799 2.05% B
A1 1038 1054 0.9848 1.54% D
A1 1006 1036 0.9710 2.98% B
A1 872 895 0.9743 2.64% C
A2 824 900 0.9156 9.22% D
A2 635 650 0.9769 2.36% E
B1 839 861 0.9744 2.62% B
B1 631 647 0.9753 2.54% B
B2 3133 3256 0.9622 3.93% D
B2 1546 1583 0.9766 2.39% D
B2 1177 1201 0.9800 2.04% B
B2 952 971 0.9804 2.00% B
B2 889 847 1.0496 -4.72% B
germane GeH4 A1 2106 2130 0.9887 1.14% B 33
E 931 925 1.0065 -0.64% D
T2 2114 2137 0.9892 1.09% B
T2 819 821 0.9976 0.24% B
germanium tetrabromide GeBr4 A1 235 222 1.0586 -5.53% C 39
E 79 74 1.0676 -6.33% C
T2 327 317 1.0315 -3.06% C
T2 112 108 1.0370 -3.57% C
germanium tetrachloride GeCl4 A1 396 369 1.0732 -6.82% C 38
E 134 120 1.1167 -10.45% C
T2 453 432 1.0486 -4.64% C
T2 172 163 1.0552 -5.23% C
hexabromoethane CBr3CBr3 A1G 940 896 1.0491 -4.68% C 159
A1G 255 247 1.0324 -3.14% C
A1G 120 136 0.8824 13.33% C
A1U 51 56 0.9107 9.80% D
A2U 559 546 1.0238 -2.33% C
A2U 254 220 1.1545 -13.39% C
EG 768 733 1.0477 -4.56% C
EG 204 195 1.0462 -4.41% C
EG 139 133 1.0451 -4.32% C
EU 656 607 1.0807 -7.47% C
EU 168 164 1.0244 -2.38% C
EU 82 101 0.8119 23.17% C
hexachloroethane CCl3CCl3 A1G 975 938 1.0394 -3.79% C 158
A1G 431 424 1.0165 -1.62% C
A1G 170 223 0.7623 31.18% C
A1U 61 84 0.7262 37.70% D
A2U 675 670 1.0075 -0.74% C
A2U 372 376 0.9894 1.08% C
EG 223 224 0.9955 0.45% C
EG 859 825 1.0412 -3.96% C
EG 340 333 1.0210 -2.06% C
EU 778 738 1.0542 -5.14% C
EU 271 280 0.9679 3.32% C
EU 114 165 0.6909 44.74% C
hexafluoroethane CF3CF3 A1G 1228 1376 0.8924 12.05% D 157
A1G 807 796 1.0138 -1.36% C
A1G 348 341 1.0205 -2.01% C
A1U 68 60 1.1333 -11.76% D
A2U 1117 1097 1.0182 -1.79% B
A2U 714 705 1.0128 -1.26% B
EG 1250 1198 1.0434 -4.16% C
EG 619 607 1.0198 -1.94% C
EG 372 374 0.9947 0.54% C
EU 1251 1214 1.0305 -2.96% B
EU 520 515 1.0097 -0.96% C
EU 220 214 1.0280 -2.73% C
hydrogen cyanide HCN SG 3311 3451 0.9594 4.23% A 62
PI 712 768 0.9271 7.87% A
SG 2097 2194 0.9558 4.63% A
hydrogen selenide H2Se A1 2345 2379 0.9857 1.45% B 12
A1 1034 1071 0.9655 3.58% A
B2 2358 2396 0.9841 1.61% B
hydrogen sulfide H2S A1 2615 2679 0.9761 2.45% A 9
A1 1183 1208 0.9793 2.11% A
B2 2626 2695 0.9744 2.63% B
isobutylene (CH3)2CCH2 A1 2989 3126 0.9562 4.58% D 213
A1 2941 3100 0.9487 5.41% C
A1 2911 3012 0.9665 3.47% D
A1 1661 1711 0.9708 3.01% C
A1 1470 1501 0.9793 2.11% C
A1 1416 1441 0.9827 1.77% D
A1 1366 1412 0.9674 3.37% D
A1 1064 1082 0.9834 1.69% C
A1 801 813 0.9852 1.50% C
A1 383 380 1.0079 -0.78% D
A2 2970 3050 0.9738 2.69% D
A2 1459 1471 0.9918 0.82% D
A2 1076 1018 1.0570 -5.39% E
A2 981 699 1.4034 -28.75% E
A2 193 165 1.1697 -14.51% E
B1 2945 3053 0.9646 3.67% C
B1 1444 1489 0.9698 3.12% C
B1 1079 1104 0.9774 2.32% C
B1 890 917 0.9706 3.03% C
B1 429 439 0.9772 2.33% C
B1 196 208 0.9423 6.12% C
B2 3086 3205 0.9629 3.86% C
B2 2980 3098 0.9619 3.96% C
B2 2893 3006 0.9624 3.91% C
B2 1458 1484 0.9825 1.78% C
B2 1381 1408 0.9808 1.96% C
B2 1282 1292 0.9923 0.78% C
B2 1043 982 1.0621 -5.85% E
B2 974 959 1.0156 -1.54% C
B2 430 439 0.9795 2.09% D
malononitrile NCCH2CN A1 2935 3044 0.9642 3.71% C 183
A1 2275 2377 0.9571 4.48% C
A1 1395 1447 0.9641 3.73% C
A1 890 901 0.9878 1.24% C
A1 582 585 0.9949 0.52% C
A1 167 148 1.1284 -11.38% C
A2 1220 1250 0.9760 2.46% C
A2 367 373 0.9839 1.63% C
B1 2968 3078 0.9643 3.71% C
B1 933 936 0.9968 0.32% C
B1 337 338 0.9970 0.30% C
B2 2275 2372 0.9591 4.26% C
B2 1318 1345 0.9799 2.05% C
B2 982 989 0.9929 0.71% C
B2 366 373 0.9812 1.91% C
methane CH4 A1 2917 3023 0.9649 3.63% A 71
E 1534 1558 0.9846 1.56% A
T2 3019 3129 0.9648 3.64% A
T2 1306 1340 0.9746 2.60% C
methanol [gas] CH3OH(gas) A' 3681 3845 0.9573 4.46% A 107
A' 3000 3113 0.9637 3.77% C
A' 2844 2990 0.9512 5.13% A
A' 1477 1506 0.9807 1.96% B
A' 1455 1480 0.9831 1.72% A
A' 1345 1354 0.9934 0.67% B
A' 1060 1070 0.9907 0.94% D
A' 1033 1042 0.9914 0.87% A
A'' 2960 3038 0.9743 2.64% C
A'' 1477 1495 0.9880 1.22% B
A'' 1165 1168 0.9974 0.26% C
A'' 295 300 0.9833 1.69% A
methyl acetate CH3COOCH3 A' 3035 3157 0.9614 4.02% D 197
A' 3031 3155 0.9607 4.09% E
A' 2966 3051 0.9721 2.87% D
A' 2964 3049 0.9721 2.87% E
A' 1771 1796 0.9861 1.41% C
A' 1460 1499 0.9740 2.67% E
A' 1440 1473 0.9776 2.29% D
A' 1430 1470 0.9728 2.80% E
A' 1375 1399 0.9828 1.75% D
A' 1248 1261 0.9897 1.04% C
A' 1159 1206 0.9610 4.06% E
A' 1060 1069 0.9916 0.85% C
A' 980 983 0.9969 0.31% C
A' 844 855 0.9871 1.30% C
A' 639 643 0.9938 0.63% C
A' 429 424 1.0118 -1.17% C
A' 303 281 1.0783 -7.26% D
A" 3005 3121 0.9628 3.86% D
A" 2994 3111 0.9624 3.91% D
A" 1460 1484 0.9838 1.64% E
A" 1430 1477 0.9682 3.29% E
A" 1187 1171 1.0137 -1.35% D
A" 1036 1067 0.9709 2.99% E
A" 607 610 0.9951 0.49% D
A" 187 181 1.0331 -3.21% D
A" 136 127 1.0709 -6.62% E
A" 110 32 3.4375 -70.91% E
methyl ether CH3OCH3 A1 2996 3113 0.9624 3.91% B 176
A1 2817 2971 0.9482 5.47% B
A1 1464 1513 0.9676 3.35% D
A1 1452 1485 0.9778 2.27% D
A1 1244 1262 0.9857 1.45% B
A1 928 934 0.9936 0.65% B
A1 418 409 1.0220 -2.15% C
A2 2952 3009 0.9811 1.93% C
A2 1464 1480 0.9892 1.09% D
A2 1150 1158 0.9931 0.70% C
A2 203 206 0.9854 1.48% E
B1 2925 3005 0.9734 2.74% B
B1 1464 1489 0.9832 1.71% D
B1 1179 1188 0.9924 0.76% B
B1 242 239 1.0126 -1.24% C
B2 2996 3112 0.9627 3.87% B
B2 2817 2959 0.9520 5.04% B
B2 1464 1495 0.9793 2.12% D
B2 1452 1459 0.9952 0.48% D
B2 1227 1191 1.0302 -2.93% C
B2 1102 1114 0.9892 1.09% B
methyl formate HCOOCH3 A' 3045 3163 0.9627 3.88% D 170
A' 2969 3053 0.9725 2.83% D
A' 2943 3046 0.9662 3.50% D
A' 1754 1793 0.9782 2.22% C
A' 1454 1497 0.9713 2.96% D
A' 1445 1467 0.9850 1.52% D
A' 1371 1394 0.9835 1.68% D
A' 1207 1226 0.9845 1.57% C
A' 1166 1175 0.9923 0.77% D
A' 925 924 1.0011 -0.11% C
A' 767 776 0.9884 1.17% C
A' 318 296 1.0743 -6.92% D
A'' 3012 3127 0.9632 3.82% D
A'' 1443 1485 0.9717 2.91% E
A'' 1168 1171 0.9974 0.26% D
A'' 1032 1038 0.9942 0.58% C
A'' 332 346 0.9595 4.22% D
A'' 130 119 1.0924 -8.46% D
methyl isocyanide CH3NC A1 2966 3046 0.9737 2.70% B 145
A1 2166 2232 0.9704 3.05% B
A1 1429 1453 0.9835 1.68% D
A1 945 954 0.9906 0.95% B
E 3014 3119 0.9663 3.48% B
E 1467 1491 0.9839 1.64% B
E 1129 1145 0.9860 1.42% B
E 263 279 0.9427 6.08% C
methylamine CH3NH2 A' 3361 3508 0.9581 4.37% B 114
A' 2961 3057 0.9686 3.24% B
A' 2820 2962 0.9521 5.04% B
A' 1623 1668 0.9730 2.77% B
A' 1473 1498 0.9833 1.70% B
A' 1430 1460 0.9795 2.10% B
A' 1130 1164 0.9708 3.01% A
A' 1044 1056 0.9886 1.15% A
A' 780 822 0.9489 5.38% A
A'' 3427 3585 0.9559 4.61% C
A'' 2985 3093 0.9651 3.62% C
A'' 1485 1517 0.9789 2.15% D
A'' 1419 1343 1.0566 -5.36% D
A'' 1195 974 1.2269 -18.49% D
A'' 268 306 0.8758 14.18% B
nitrogen trifluoride NF3 A1 1032 1034 0.9981 0.19% B 16
A1 647 645 1.0031 -0.31% B
E 907 875 1.0366 -3.53% C
E 492 485 1.0144 -1.42% B
oxygen difluoride F2O A1 928 988 0.9393 6.47% B 7
A1 461 474 0.9726 2.82% B
B2 831 851 0.9765 2.41% B
phosphane PH3 A1 2323 2387 0.9732 2.76% A 17
A1 992 1021 0.9716 2.92% B
E 2328 2394 0.9724 2.84% B
E 1118 1145 0.9764 2.42% A
phosphorus trichloride PCl3 A1 504 480 1.0500 -4.76% C 20
A1 252 247 1.0202 -1.98% C
E 482 455 1.0593 -5.60% C
E 198 179 1.1061 -9.60% C
phosphorus trifluoride PF3 A1 892 837 1.0657 -6.17% B 19
A1 487 450 1.0822 -7.60% B
E 860 798 1.0777 -7.21% C
E 344 321 1.0717 -6.69% B
propadiene CH2CCH2 A1 3015 3123 0.9654 3.58% A 178
A1 1443 1477 0.9770 2.36% A
A1 1073 1107 0.9693 3.17% A
B1 865 880 0.9830 1.73% C
B2 3007 3119 0.9641 3.72% A
B2 1957 2043 0.9579 4.39% C
B2 1398 1422 0.9831 1.72% C
E 3086 3195 0.9659 3.53% A
E 999 1017 0.9823 1.80% A
E 841 869 0.9678 3.33% A
E 355 373 0.9517 5.07% A
propane CH3CH2CH3 A1 2977 3083 0.9656 3.56% C 192
A1 2962 3018 0.9814 1.89% D
A1 2887 3014 0.9579 4.40% C
A1 1476 1513 0.9755 2.51% C
A1 1462 1492 0.9799 2.05% C
A1 1392 1421 0.9796 2.08% C
A1 1158 1174 0.9864 1.38% C
A1 869 870 0.9989 0.12% C
A1 369 366 1.0082 -0.81% C
A2 2967 3071 0.9661 3.51% C
A2 1451 1490 0.9738 2.69% C
A2 1278 1317 0.9704 3.05% C
A2 940 913 1.0296 -2.87% D
A2 216 216 1.0000 0.00% C
B1 2973 3082 0.9646 3.67% C
B1 2968 3034 0.9782 2.22% C
B1 1472 1507 0.9768 2.38% C
B1 1192 1212 0.9835 1.68% C
B1 748 754 0.9920 0.80% C
B1 268 267 1.0037 -0.37% C
B2 2968 3080 0.9636 3.77% C
B2 2887 3014 0.9579 4.40% C
B2 1464 1497 0.9780 2.25% C
B2 1378 1404 0.9815 1.89% C
B2 1338 1367 0.9788 2.17% C
B2 1054 1057 0.9972 0.28% C
B2 922 932 0.9893 1.08% C
propionitrile CH3CH2CN A' 3001 3116 0.9631 3.83% C 188
A' 2955 3042 0.9714 2.94% C
A' 2900 3045 0.9524 5.00% C
A' 2254 2351 0.9587 4.30% C
A' 1465 1506 0.9728 2.80% C
A' 1433 1475 0.9715 2.93% C
A' 1387 1419 0.9774 2.31% C
A' 1319 1349 0.9778 2.27% C
A' 1077 1093 0.9854 1.49% C
A' 1005 1014 0.9911 0.90% C
A' 836 840 0.9952 0.48% C
A' 545 550 0.9909 0.92% C
A' 226 214 1.0561 -5.31% C
A'' 3001 3120 0.9619 3.97% C
A'' 2849 3073 0.9271 7.86% C
A'' 1465 1498 0.9780 2.25% C
A'' 1256 1290 0.9736 2.71% C
A'' 1022 1115 0.9166 9.10% E
A'' 786 791 0.9937 0.64% C
A'' 378 392 0.9643 3.70% C
A'' 222 218 1.0183 -1.80% C
propyne CH3CCH A1 3334 3479 0.9583 4.35% C 179
A1 2918 3027 0.9640 3.74% E
A1 2142 2223 0.9636 3.78% A
A1 1382 1416 0.9760 2.46% D
A1 931 943 0.9873 1.29% C
E 3008 3086 0.9747 2.59% A
E 1452 1479 0.9817 1.86% B
E 1053 1056 0.9972 0.28% A
E 633 673 0.9406 6.32% C
E 328 342 0.9591 4.27% C
selenium hexafluoride SeF6 A1G 707 629 1.1240 -11.03% B 51
EG 659 599 1.1002 -9.10% B
T1U 780 712 1.0955 -8.72% C
T1U 437 402 1.0871 -8.01% C
T2G 405 363 1.1157 -10.37% C
T2U 264 243 1.0864 -7.95% E
silane SiH4 A1 2187 2234 0.9790 2.15% B 25
E 975 980 0.9949 0.51% A
T2 2191 2242 0.9773 2.33% A
T2 914 922 0.9913 0.88% A
silicon tetrabromide SiBr4 A1 249 237 1.0506 -4.82% C 31
E 90 86 1.0465 -4.44% C
T2 487 471 1.0340 -3.29% C
T2 137 134 1.0224 -2.19% C
silicon tetrachloride SiCl4 A1 424 405 1.0469 -4.48% C 30
E 150 147 1.0204 -2.00% C
T2 621 596 1.0419 -4.03% C
T2 221 219 1.0091 -0.90% C
silicon tetrafluoride SiF4 A1 800 762 1.0499 -4.75% C 29
E 268 253 1.0593 -5.60% C
T2 1032 996 1.0361 -3.49% B
T2 389 368 1.0571 -5.40% B
sulfur dioxide (32)SO2 A1 1151 1131 1.0177 -1.74% B 11
A1 518 504 1.0278 -2.70% B
B2 1362 1310 1.0397 -3.82% B
sulfur hexafluoride SF6 A1G 774 683 1.1332 -11.76% B 50
EG 642 587 1.0937 -8.57% B
T1U 948 871 1.0884 -8.12% C
T1U 616 548 1.1241 -11.04% C
T2G 525 471 1.1146 -10.29% C
T2U 347 314 1.1051 -9.51% E
tetrabromoethylene CBr2CBr2 AG 1535 1570 0.9777 2.28% E 128
AG 265 265 1.0000 0.00% D
AG 144 147 0.9796 2.08% D
AU 66 54 1.2222 -18.18% E
B1U 635 628 1.0111 -1.10% C
B1U 188 190 0.9895 1.06% C
B2G 464 487 0.9528 4.96% D
B2U 766 742 1.0323 -3.13% C
B2U 119 118 1.0085 -0.84% C
B3G 880 868 1.0138 -1.36% D
B3G 208 210 0.9905 0.96% D
B3U 245 249 0.9839 1.63% C
tetrabromomethane CBr4 A1 267 259 1.0309 -3.00% C 78
E 122 123 0.9919 0.82% C
T2 672 622 1.0804 -7.44% C
T2 182 181 1.0055 -0.55% C
tetrachloroethylene CCl2CCl2 AG 1571 1617 0.9716 2.93% D 127
AG 447 444 1.0068 -0.67% D
AG 237 242 0.9793 2.11% D
AU 110 96 1.1458 -12.73% E
B1U 777 766 1.0144 -1.42% C
B1U 310 317 0.9779 2.26% C
B2G 512 546 0.9377 6.64% D
B2U 908 875 1.0377 -3.63% C
B2U 176 181 0.9724 2.84% C
B3G 1000 957 1.0449 -4.30% D
B3G 347 343 1.0117 -1.15% D
B3U 288 295 0.9763 2.43% D
tetrafluoroethylene CF2CF2 AG 1872 1907 0.9816 1.87% C 126
AG 778 788 0.9873 1.29% C
AG 394 396 0.9949 0.51% C
AU 190 197 0.9645 3.68% E
B1U 1186 1172 1.0119 -1.18% C
B1U 558 551 1.0127 -1.25% C
B2G 508 555 0.9153 9.25% D
B2U 1337 1312 1.0191 -1.87% C
B2U 218 209 1.0431 -4.13% C
B3G 1340 1310 1.0229 -2.24% D
B3G 551 549 1.0036 -0.36% D
B3U 406 413 0.9831 1.72% C
tetrafluoromethane CF4 A1 909 892 1.0191 -1.87% B 76
E 435 428 1.0164 -1.61% B
T2 1281 1236 1.0364 -3.51% D
T2 632 617 1.0243 -2.37% B
thiophene C4H4S A1 3126 3247 0.9627 3.87% C 203
A1 3098 3210 0.9651 3.62% C
A1 1409 1443 0.9764 2.41% C
A1 1360 1393 0.9763 2.43% C
A1 1083 1106 0.9792 2.12% C
A1 1036 1051 0.9857 1.45% C
A1 839 835 1.0048 -0.48% C
A1 608 613 0.9918 0.82% C
A2 903 918 0.9837 1.66% D
A2 688 687 1.0015 -0.15% D
A2 567 572 0.9913 0.88% D
B1 867 881 0.9841 1.61% E
B1 712 720 0.9889 1.12% C
B1 452 454 0.9956 0.44% C
B2 3125 3244 0.9633 3.81% E
B2 3086 3197 0.9653 3.60% C
B2 1504 1552 0.9691 3.19% D
B2 1256 1275 0.9851 1.51% C
B2 1085 1107 0.9801 2.03% E
B2 872 877 0.9943 0.57% C
B2 751 745 1.0081 -0.80% D
tribromochloromethane CBr3Cl A1 747 708 1.0551 -5.22% C 94
A1 329 323 1.0186 -1.82% C
A1 210 207 1.0145 -1.43% C
E 675 635 1.0630 -5.93% C
E 211 214 0.9860 1.42% E
E 141 139 1.0144 -1.42% C
tribromochlorosilane SiBr3Cl A1 579 562 1.0302 -2.94% C 47
A1 288 275 1.0473 -4.51% C
A1 159 154 1.0325 -3.14% C
E 498 479 1.0397 -3.82% C
E 173 158 1.0949 -8.67% C
E 101 97 1.0412 -3.96% C
tribromomethane CHBr3 A1 3042 3198 0.9512 5.13% B 91
A1 541 529 1.0227 -2.22% B
A1 222 220 1.0091 -0.90% C
E 1149 1170 0.9821 1.83% B
E 669 623 1.0738 -6.88% B
E 155 151 1.0265 -2.58% C
trichloromethane CHCl3 A1 3034 3183 0.9532 4.91% B 89
A1 680 662 1.0272 -2.65% B
A1 363 365 0.9945 0.55% C
E 1220 1246 0.9791 2.13% B
E 774 728 1.0632 -5.94% B
E 261 261 1.0000 0.00% B
trifluoromethane CHF3 A1 3036 3142 0.9663 3.49% C 88
A1 1117 1122 0.9955 0.45% C
A1 700 687 1.0189 -1.86% C
E 1372 1378 0.9956 0.44% C
E 1152 1125 1.0240 -2.34% C
E 507 500 1.0140 -1.38% C
vinylidene chloride CH2CCl2 A1 3035 3166 0.9586 4.32% D 139
A1 1627 1659 0.9807 1.97% C
A1 1400 1403 0.9979 0.21% C
A1 603 594 1.0152 -1.49% C
A1 299 301 0.9934 0.67% C
A2 686 688 0.9971 0.29% D
B1 875 896 0.9766 2.40% B
B1 460 476 0.9664 3.48% B
B2 3130 3261 0.9598 4.19% D
B2 1095 1091 1.0037 -0.37% C
B2 800 762 1.0499 -4.75% B
B2 372 382 0.9738 2.69% C
water [H2O] H2O A1 3657 3817 0.9581 4.38% A 4
A1 1595 1603 0.9950 0.50% A
B2 3756 3923 0.9574 4.45% A
water [HDO] HDO A 3707 3872 0.9574 4.45% A 5
A 2727 2811 0.9701 3.08% A
A 1402 1405 0.9979 0.21% A
water [D2O] D2O A1 2671 2752 0.9706 3.03% A 6
A1 1178 1173 1.0043 -0.42% A
B2 2788 2875 0.9697 3.12% A
(C) Copyright 2001-, Hiroshi YOSHIDA & Yoshio HONMA, All rights reserved.
Animations for Vibrational Mode of Molecules
MOLDA HomePage || Learning Environmental Chemistry HomePage (Japanese) | Data Book of Molecules