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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Vibrations > Scale Factors > Scale factor uncertainty |
Scale factor | How many | Source | |
---|---|---|---|
Molecules | Vibrations | ||
0.949 ± 0.024 | 43 | 504 | cccbdb |
Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|
Theory | Experiment | ratio | molecules | vibrations | ||||
LiH | Lithium Hydride | 1 | Σ | 1441 | 1360 | 0.944 | 1 | 1 |
CH | Methylidyne | 1 | Σ | 2970 | 2733 | 0.920 | 2 | 2 |
1 | Σ | 3243 | 2 | 3 | ||||
N2 | Nitrogen diatomic | 1 | Σg | 2218 | 2330 | 1.051 | 3 | 4 |
1 | Σg | 1755 | 1733 | 0.988 | 3 | 5 | ||
OH | Hydroxyl radical | 1 | Σ | 3837 | 3570 | 0.930 | 4 | 6 |
CO | Carbon monoxide | 1 | Σ | 2139 | 2143 | 1.002 | 5 | 7 |
1 | Σ | 2534 | 5 | 8 | ||||
MgO | magnesium oxide | 1 | Σ | 1033 | 775 | 0.750 | 6 | 9 |
CS | carbon monosulfide | 1 | Σ | 1307 | 1272 | 0.973 | 7 | 10 |
HF | Hydrogen fluoride | 1 | Σ | 4194 | 3961 | 0.944 | 8 | 11 |
F2 | Fluorine diatomic | 1 | Σg | 1018 | 894 | 0.878 | 9 | 12 |
Cl2 | Chlorine diatomic | 1 | Σg | 583 | 554 | 0.952 | 10 | 13 |
HCN | Hydrogen cyanide | 1 | Σ | 3489 | 3312 | 0.949 | 11 | 14 |
2 | Σ | 2044 | 2089 | 1.022 | 11 | 15 | ||
3 | Π | 729 | 712 | 0.976 | 11 | 16 | ||
HNC | hydrogen isocyanide | 1 | Σ | 3870 | 3653 | 0.944 | 12 | 17 |
2 | Σ | 2048 | 2029 | 0.991 | 12 | 18 | ||
3 | Π | 556 | 477 | 0.858 | 12 | 19 | ||
H2O | Water | 1 | A1 | 3871 | 3657 | 0.945 | 13 | 20 |
2 | A1 | 1651 | 1595 | 0.966 | 13 | 21 | ||
3 | B2 | 3991 | 3756 | 0.941 | 13 | 22 | ||
CO2 | Carbon dioxide | 1 | Σg | 1343 | 1333 | 0.993 | 14 | 23 |
2 | Σu | 2440 | 2349 | 0.963 | 14 | 24 | ||
3 | Πu | 661 | 667 | 1.009 | 14 | 25 | ||
SO2 | Sulfur dioxide | 1 | A1 | 1120 | 1151 | 1.028 | 15 | 26 |
2 | A1 | 504 | 518 | 1.027 | 15 | 27 | ||
3 | B2 | 1337 | 1362 | 1.019 | 15 | 28 | ||
CS2 | Carbon disulfide | 1 | Σg | 681 | 658 | 0.966 | 16 | 29 |
2 | Σu | 1635 | 1535 | 0.939 | 16 | 30 | ||
3 | Πu | 414 | 397 | 0.958 | 16 | 31 | ||
CCl2 | dichloromethylene | 1 | A1 | 764 | 730 | 0.956 | 17 | 32 |
2 | A1 | 349 | 335 | 0.960 | 17 | 33 | ||
3 | B2 | 799 | 758 | 0.948 | 17 | 34 | ||
C2H2 | Acetylene | 1 | Σg | 3561 | 3374 | 0.948 | 18 | 35 |
2 | Σg | 1991 | 1974 | 0.992 | 18 | 36 | ||
3 | Σu | 3445 | 3289 | 0.955 | 18 | 37 | ||
4 | Πg | 600 | 612 | 1.020 | 18 | 38 | ||
5 | Πu | 759 | 730 | 0.961 | 18 | 39 | ||
NH3 | Ammonia | 1 | A1 | 3536 | 3337 | 0.944 | 19 | 40 |
2 | A1 | 1078 | 950 | 0.881 | 19 | 41 | ||
3 | E | 3675 | 3444 | 0.937 | 19 | 42 | ||
4 | E | 1692 | 1627 | 0.962 | 19 | 43 | ||
HNCO | Isocyanic acid | 1 | A' | 3740 | 3538 | 0.946 | 20 | 44 |
2 | A' | 2360 | 2269 | 0.961 | 20 | 45 | ||
3 | A' | 1317 | 1327 | 1.008 | 20 | 46 | ||
4 | A' | 783 | 777 | 0.992 | 20 | 47 | ||
5 | A' | 569 | 577 | 1.015 | 20 | 48 | ||
6 | A" | 636 | 656 | 1.032 | 20 | 49 | ||
C2Cl2 | dichloroacetylene | 4 | Πg | 361 | 333 | 0.922 | 21 | 50 |
5 | Πu | 183 | 172 | 0.940 | 21 | 51 | ||
CH4 | Methane | 1 | A1 | 3093 | 2917 | 0.943 | 22 | 52 |
2 | E | 1600 | 1534 | 0.959 | 22 | 53 | ||
3 | T2 | 3216 | 3019 | 0.939 | 22 | 54 | ||
4 | T2 | 1358 | 1306 | 0.961 | 22 | 55 | ||
C4H2 | Diacetylene | 6 | Πg | 641 | 627 | 0.978 | 23 | 56 |
7 | Πg | 499 | 482 | 0.966 | 23 | 57 | ||
8 | Πu | 669 | 630 | 0.942 | 23 | 58 | ||
9 | Πu | 242 | 231 | 0.956 | 23 | 59 | ||
CH3CCH | propyne | 1 | A1 | 3512 | 3334 | 0.949 | 24 | 60 |
2 | A1 | 3099 | 2918 | 0.942 | 24 | 61 | ||
3 | A1 | 2167 | 2124 | 0.980 | 24 | 62 | ||
4 | A1 | 1426 | 1382 | 0.969 | 24 | 63 | ||
5 | A1 | 957 | 931 | 0.973 | 24 | 64 | ||
6 | E | 3172 | 3008 | 0.948 | 24 | 65 | ||
7 | E | 1509 | 1452 | 0.962 | 24 | 66 | ||
8 | E | 1068 | 1053 | 0.986 | 24 | 67 | ||
9 | E | 654 | 633 | 0.968 | 24 | 68 | ||
10 | E | 338 | 328 | 0.972 | 24 | 69 | ||
CH3NH2 | methyl amine | 1 | A' | 3564 | 3361 | 0.943 | 25 | 70 |
2 | A' | 3137 | 2961 | 0.944 | 25 | 71 | ||
3 | A' | 3055 | 2820 | 0.923 | 25 | 72 | ||
4 | A' | 1671 | 1623 | 0.971 | 25 | 73 | ||
5 | A' | 1532 | 1473 | 0.962 | 25 | 74 | ||
6 | A' | 1476 | 1430 | 0.969 | 25 | 75 | ||
7 | A' | 1195 | 1130 | 0.945 | 25 | 76 | ||
8 | A' | 1096 | 1044 | 0.953 | 25 | 77 | ||
9 | A' | 864 | 780 | 0.903 | 25 | 78 | ||
10 | A" | 3654 | 3427 | 0.938 | 25 | 79 | ||
11 | A" | 3171 | 2985 | 0.941 | 25 | 80 | ||
12 | A" | 1553 | 1485 | 0.956 | 25 | 81 | ||
13 | A" | 1363 | 1335 | 0.979 | 25 | 82 | ||
14 | A" | 985 | 25 | 83 | ||||
15 | A" | 318 | 268 | 0.843 | 25 | 84 | ||
C3H2N2 | Malononitrile | 1 | A1 | 3114 | 2935 | 0.943 | 26 | 85 |
2 | A1 | 2231 | 2275 | 1.020 | 26 | 86 | ||
3 | A1 | 1471 | 1395 | 0.948 | 26 | 87 | ||
4 | A1 | 912 | 890 | 0.976 | 26 | 88 | ||
5 | A1 | 579 | 582 | 1.005 | 26 | 89 | ||
6 | A1 | 144 | 167 | 1.162 | 26 | 90 | ||
7 | A2 | 1267 | 1220 | 0.963 | 26 | 91 | ||
8 | A2 | 363 | 367 | 1.011 | 26 | 92 | ||
9 | B1 | 3153 | 2968 | 0.941 | 26 | 93 | ||
10 | B1 | 936 | 933 | 0.997 | 26 | 94 | ||
11 | B1 | 333 | 337 | 1.012 | 26 | 95 | ||
12 | B2 | 2236 | 2275 | 1.017 | 26 | 96 | ||
13 | B2 | 1354 | 1318 | 0.974 | 26 | 97 | ||
14 | B2 | 1008 | 982 | 0.974 | 26 | 98 | ||
15 | B2 | 362 | 366 | 1.011 | 26 | 99 | ||
CH3ONO | Methyl nitrite | 1 | A' | 3232 | 3037 | 0.939 | 27 | 100 |
2 | A' | 3108 | 2950 | 0.949 | 27 | 101 | ||
3 | A' | 1598 | 1613 | 1.009 | 27 | 102 | ||
4 | A' | 1523 | 1454 | 0.955 | 27 | 103 | ||
5 | A' | 1463 | 1408 | 0.962 | 27 | 104 | ||
6 | A' | 1200 | 1239 | 1.032 | 27 | 105 | ||
7 | A' | 1052 | 991 | 0.942 | 27 | 106 | ||
8 | A' | 879 | 838 | 0.953 | 27 | 107 | ||
9 | A' | 693 | 627 | 0.905 | 27 | 108 | ||
10 | A' | 369 | 346 | 0.938 | 27 | 109 | ||
11 | A" | 3181 | 2991 | 0.940 | 27 | 110 | ||
12 | A" | 1511 | 1438 | 0.952 | 27 | 111 | ||
13 | A" | 1182 | 1143 | 0.967 | 27 | 112 | ||
14 | A" | 376 | 27 | 113 | ||||
15 | A" | 226 | 186 | 0.822 | 27 | 114 | ||
SF6 | Sulfur Hexafluoride | 1 | A1g | 780 | 774 | 0.992 | 28 | 115 |
2 | Eg | 657 | 642 | 0.977 | 28 | 116 | ||
3 | T1u | 974 | 948 | 0.973 | 28 | 117 | ||
4 | T1u | 615 | 616 | 1.001 | 28 | 118 | ||
5 | T2g | 521 | 525 | 1.008 | 28 | 119 | ||
6 | T2u | 348 | 347 | 0.998 | 28 | 120 | ||
C2H6 | Ethane | 1 | A1g | 3099 | 2954 | 0.953 | 29 | 121 |
2 | A1g | 1441 | 1388 | 0.963 | 29 | 122 | ||
3 | A1g | 1038 | 995 | 0.959 | 29 | 123 | ||
4 | A1u | 342 | 289 | 0.844 | 29 | 124 | ||
5 | A2u | 3101 | 2896 | 0.934 | 29 | 125 | ||
6 | A2u | 1418 | 1379 | 0.972 | 29 | 126 | ||
7 | Eg | 3158 | 2969 | 0.940 | 29 | 127 | ||
8 | Eg | 1536 | 1468 | 0.956 | 29 | 128 | ||
9 | Eg | 1239 | 1190 | 0.961 | 29 | 129 | ||
10 | Eu | 3180 | 2985 | 0.939 | 29 | 130 | ||
11 | Eu | 1535 | 1469 | 0.957 | 29 | 131 | ||
12 | Eu | 834 | 822 | 0.986 | 29 | 132 | ||
C2F6 | hexafluoroethane | 1 | A1g | 1481 | 1420 | 0.959 | 30 | 133 |
2 | A1g | 827 | 809 | 0.978 | 30 | 134 | ||
3 | A1g | 359 | 349 | 0.972 | 30 | 135 | ||
4 | A1u | 77 | 68 | 0.882 | 30 | 136 | ||
5 | A2u | 1149 | 1117 | 0.972 | 30 | 137 | ||
6 | A2u | 728 | 714 | 0.980 | 30 | 138 | ||
7 | Eg | 1273 | 1237 | 0.972 | 30 | 139 | ||
8 | Eg | 632 | 620 | 0.981 | 30 | 140 | ||
9 | Eg | 388 | 380 | 0.978 | 30 | 141 | ||
10 | Eu | 1292 | 1251 | 0.968 | 30 | 142 | ||
11 | Eu | 533 | 523 | 0.981 | 30 | 143 | ||
12 | Eu | 220 | 216 | 0.981 | 30 | 144 | ||
CH2CHCH3 | Propene | 1 | A' | 3280 | 3090 | 0.942 | 31 | 145 |
2 | A' | 3209 | 3013 | 0.939 | 31 | 146 | ||
3 | A' | 3195 | 2991 | 0.936 | 31 | 147 | ||
4 | A' | 3167 | 2954 | 0.933 | 31 | 148 | ||
5 | A' | 3085 | 2871 | 0.931 | 31 | 149 | ||
6 | A' | 1720 | 1650 | 0.959 | 31 | 150 | ||
7 | A' | 1520 | 1470 | 0.967 | 31 | 151 | ||
8 | A' | 1471 | 1420 | 0.966 | 31 | 152 | ||
9 | A' | 1417 | 1378 | 0.972 | 31 | 153 | ||
10 | A' | 1336 | 1297 | 0.971 | 31 | 154 | ||
11 | A' | 1205 | 1171 | 0.972 | 31 | 155 | ||
12 | A' | 953 | 963 | 1.010 | 31 | 156 | ||
13 | A' | 950 | 920 | 0.969 | 31 | 157 | ||
14 | A' | 425 | 428 | 1.007 | 31 | 158 | ||
15 | A" | 3147 | 2954 | 0.939 | 31 | 159 | ||
16 | A" | 1506 | 1443 | 0.958 | 31 | 160 | ||
17 | A" | 1084 | 1045 | 0.964 | 31 | 161 | ||
18 | A" | 1046 | 991 | 0.947 | 31 | 162 | ||
19 | A" | 958 | 912 | 0.952 | 31 | 163 | ||
20 | A" | 603 | 578 | 0.959 | 31 | 164 | ||
21 | A" | 213 | 174 | 0.816 | 31 | 165 | ||
CH3CH2NH2 | Ethylamine | 1 | A' | 3539 | 3345 | 0.945 | 32 | 166 |
2 | A' | 3158 | 2985 | 0.945 | 32 | 167 | ||
3 | A' | 3103 | 2840 | 0.915 | 32 | 168 | ||
4 | A' | 3082 | 2860 | 0.928 | 32 | 169 | ||
5 | A' | 1665 | 1622 | 0.974 | 32 | 170 | ||
6 | A' | 1531 | 1487 | 0.971 | 32 | 171 | ||
7 | A' | 1513 | 1465 | 0.968 | 32 | 172 | ||
8 | A' | 1418 | 1378 | 0.972 | 32 | 173 | ||
9 | A' | 1391 | 1397 | 1.004 | 32 | 174 | ||
10 | A' | 1173 | 1016 | 0.866 | 32 | 175 | ||
11 | A' | 1105 | 1086 | 0.982 | 32 | 176 | ||
12 | A' | 914 | 892 | 0.976 | 32 | 177 | ||
13 | A' | 876 | 773 | 0.883 | 32 | 178 | ||
14 | A' | 403 | 403 | 1.000 | 32 | 179 | ||
15 | A" | 3630 | 3412 | 0.940 | 32 | 180 | ||
16 | A" | 3161 | 2924 | 0.925 | 32 | 181 | ||
17 | A" | 3129 | 2906 | 0.929 | 32 | 182 | ||
18 | A" | 1521 | 1455 | 0.957 | 32 | 183 | ||
19 | A" | 1407 | 1238 | 0.880 | 32 | 184 | ||
20 | A" | 1287 | 1293 | 1.005 | 32 | 185 | ||
21 | A" | 1017 | 1117 | 1.099 | 32 | 186 | ||
22 | A" | 788 | 816 | 1.035 | 32 | 187 | ||
23 | A" | 303 | 259 | 0.856 | 32 | 188 | ||
24 | A" | 265 | 218 | 0.824 | 32 | 189 | ||
C4H4N2 | Pyrazine | 1 | Ag | 3237 | 3055 | 0.944 | 33 | 190 |
2 | Ag | 1634 | 1580 | 0.967 | 33 | 191 | ||
3 | Ag | 1271 | 1233 | 0.970 | 33 | 192 | ||
4 | Ag | 1042 | 1016 | 0.975 | 33 | 193 | ||
5 | Ag | 604 | 602 | 0.997 | 33 | 194 | ||
6 | Au | 1023 | 960 | 0.939 | 33 | 195 | ||
7 | Au | 354 | 350 | 0.989 | 33 | 196 | ||
8 | B1g | 971 | 927 | 0.955 | 33 | 197 | ||
9 | B1u | 3211 | 3012 | 0.938 | 33 | 198 | ||
10 | B1u | 1519 | 1483 | 0.976 | 33 | 199 | ||
11 | B1u | 1174 | 1130 | 0.963 | 33 | 200 | ||
12 | B1u | 1044 | 1018 | 0.975 | 33 | 201 | ||
13 | B2g | 1016 | 983 | 0.968 | 33 | 202 | ||
14 | B2g | 791 | 756 | 0.955 | 33 | 203 | ||
15 | B2u | 3232 | 3069 | 0.950 | 33 | 204 | ||
16 | B2u | 1465 | 1411 | 0.963 | 33 | 205 | ||
17 | B2u | 1376 | 1149 | 0.835 | 33 | 206 | ||
18 | B2u | 1100 | 1063 | 0.966 | 33 | 207 | ||
19 | B3g | 3210 | 3040 | 0.947 | 33 | 208 | ||
20 | B3g | 1577 | 1525 | 0.967 | 33 | 209 | ||
21 | B3g | 1381 | 1346 | 0.975 | 33 | 210 | ||
22 | B3g | 714 | 704 | 0.986 | 33 | 211 | ||
23 | B3u | 829 | 785 | 0.947 | 33 | 212 | ||
24 | B3u | 433 | 418 | 0.966 | 33 | 213 | ||
CH3CH2CHO | Propanal | 1 | A' | 3187 | 2981 | 0.935 | 34 | 214 |
2 | A' | 3111 | 2904 | 0.933 | 34 | 215 | ||
3 | A' | 3082 | 2895 | 0.939 | 34 | 216 | ||
4 | A' | 2969 | 2809 | 0.946 | 34 | 217 | ||
5 | A' | 1788 | 1743 | 0.975 | 34 | 218 | ||
6 | A' | 1528 | 1460 | 0.956 | 34 | 219 | ||
7 | A' | 1476 | 1416 | 0.959 | 34 | 220 | ||
8 | A' | 1446 | 1390 | 0.961 | 34 | 221 | ||
9 | A' | 1427 | 1376 | 0.964 | 34 | 222 | ||
10 | A' | 1386 | 1335 | 0.963 | 34 | 223 | ||
11 | A' | 1137 | 1093 | 0.962 | 34 | 224 | ||
12 | A' | 1022 | 993 | 0.971 | 34 | 225 | ||
13 | A' | 888 | 848 | 0.955 | 34 | 226 | ||
14 | A' | 681 | 668 | 0.981 | 34 | 227 | ||
15 | A' | 261 | 271 | 1.037 | 34 | 228 | ||
16 | A" | 3186 | 2992 | 0.939 | 34 | 229 | ||
17 | A" | 3108 | 2942 | 0.947 | 34 | 230 | ||
18 | A" | 1523 | 1451 | 0.953 | 34 | 231 | ||
19 | A" | 1300 | 1250 | 0.961 | 34 | 232 | ||
20 | A" | 1164 | 1118 | 0.961 | 34 | 233 | ||
21 | A" | 923 | 892 | 0.967 | 34 | 234 | ||
22 | A" | 682 | 660 | 0.967 | 34 | 235 | ||
23 | A" | 255 | 220 | 0.861 | 34 | 236 | ||
24 | A" | 153 | 135 | 0.885 | 34 | 237 | ||
CH3COOCH3 | methyl acetate | 1 | A' | 3228 | 3035 | 0.940 | 35 | 238 |
2 | A' | 3224 | 3031 | 0.940 | 35 | 239 | ||
3 | A' | 3119 | 2966 | 0.951 | 35 | 240 | ||
4 | A' | 3115 | 2964 | 0.951 | 35 | 241 | ||
5 | A' | 1821 | 1771 | 0.973 | 35 | 242 | ||
6 | A' | 1534 | 1460 | 0.952 | 35 | 243 | ||
7 | A' | 1500 | 1440 | 0.960 | 35 | 244 | ||
8 | A' | 1494 | 1430 | 0.957 | 35 | 245 | ||
9 | A' | 1414 | 1375 | 0.972 | 35 | 246 | ||
10 | A' | 1302 | 1248 | 0.959 | 35 | 247 | ||
11 | A' | 1225 | 1159 | 0.946 | 35 | 248 | ||
12 | A' | 1104 | 1060 | 0.960 | 35 | 249 | ||
13 | A' | 1006 | 980 | 0.975 | 35 | 250 | ||
14 | A' | 876 | 844 | 0.964 | 35 | 251 | ||
15 | A' | 657 | 639 | 0.972 | 35 | 252 | ||
16 | A' | 430 | 429 | 0.998 | 35 | 253 | ||
17 | A' | 294 | 303 | 1.029 | 35 | 254 | ||
18 | A" | 3192 | 3005 | 0.941 | 35 | 255 | ||
19 | A" | 3190 | 2994 | 0.939 | 35 | 256 | ||
20 | A" | 1519 | 1460 | 0.961 | 35 | 257 | ||
21 | A" | 1507 | 1430 | 0.949 | 35 | 258 | ||
22 | A" | 1199 | 1187 | 0.990 | 35 | 259 | ||
23 | A" | 1077 | 1036 | 0.962 | 35 | 260 | ||
24 | A" | 622 | 607 | 0.976 | 35 | 261 | ||
25 | A" | 186 | 187 | 1.004 | 35 | 262 | ||
26 | A" | 170 | 136 | 0.798 | 35 | 263 | ||
27 | A" | 69 | 110 | 1.588 | 35 | 264 | ||
CH3CHCHCH3 | 2-Butene, (Z)- | 1 | A1 | 3217 | 3033 | 0.943 | 36 | 265 |
2 | A1 | 3189 | 2965 | 0.930 | 36 | 266 | ||
3 | A1 | 3090 | 2878 | 0.932 | 36 | 267 | ||
4 | A1 | 1745 | 1669 | 0.956 | 36 | 268 | ||
5 | A1 | 1522 | 1448 | 0.951 | 36 | 269 | ||
6 | A1 | 1430 | 1397 | 0.977 | 36 | 270 | ||
7 | A1 | 1306 | 1261 | 0.965 | 36 | 271 | ||
8 | A1 | 1038 | 986 | 0.950 | 36 | 272 | ||
9 | A1 | 891 | 880 | 0.987 | 36 | 273 | ||
10 | A1 | 298 | 290 | 0.972 | 36 | 274 | ||
11 | A2 | 3142 | 2988 | 0.951 | 36 | 275 | ||
12 | A2 | 1508 | 1464 | 0.971 | 36 | 276 | ||
13 | A2 | 1073 | 1037 | 0.967 | 36 | 277 | ||
14 | A2 | 1022 | 880 | 0.861 | 36 | 278 | ||
15 | A2 | 397 | 396 | 0.997 | 36 | 279 | ||
17 | B1 | 3143 | 2965 | 0.943 | 36 | 280 | ||
18 | B1 | 1514 | 1448 | 0.956 | 36 | 281 | ||
19 | B1 | 1081 | 986 | 0.912 | 36 | 282 | ||
20 | B1 | 721 | 673 | 0.933 | 36 | 283 | ||
22 | B2 | 3187 | 3033 | 0.952 | 36 | 284 | ||
23 | B2 | 3171 | 2965 | 0.935 | 36 | 285 | ||
24 | B2 | 3087 | 2900 | 0.939 | 36 | 286 | ||
25 | B2 | 1514 | 1448 | 0.956 | 36 | 287 | ||
26 | B2 | 1456 | 1420 | 0.975 | 36 | 288 | ||
27 | B2 | 1398 | 1397 | 0.999 | 36 | 289 | ||
28 | B2 | 1170 | 1135 | 0.970 | 36 | 290 | ||
29 | B2 | 1005 | 986 | 0.981 | 36 | 291 | ||
30 | B2 | 565 | 583 | 1.031 | 36 | 292 | ||
C6H6 | Fulvene | 1 | A1 | 3292 | 3088 | 0.938 | 37 | 293 |
2 | A1 | 3266 | 3051 | 0.934 | 37 | 294 | ||
3 | A1 | 3197 | 3008 | 0.941 | 37 | 295 | ||
4 | A1 | 1708 | 1632 | 0.956 | 37 | 296 | ||
5 | A1 | 1525 | 1486 | 0.975 | 37 | 297 | ||
6 | A1 | 1472 | 1449 | 0.984 | 37 | 298 | ||
7 | A1 | 1383 | 1342 | 0.970 | 37 | 299 | ||
8 | A1 | 1108 | 1082 | 0.976 | 37 | 300 | ||
9 | A1 | 1032 | 986 | 0.956 | 37 | 301 | ||
10 | A1 | 925 | 894 | 0.966 | 37 | 302 | ||
11 | A1 | 679 | 641 | 0.945 | 37 | 303 | ||
12 | A2 | 935 | 37 | 304 | ||||
13 | A2 | 792 | 37 | 305 | ||||
14 | A2 | 696 | 666 | 0.957 | 37 | 306 | ||
15 | A2 | 493 | 494 | 1.002 | 37 | 307 | ||
16 | B1 | 990 | 926 | 0.935 | 37 | 308 | ||
17 | B1 | 930 | 907 | 0.975 | 37 | 309 | ||
18 | B1 | 806 | 769 | 0.954 | 37 | 310 | ||
19 | B1 | 645 | 613 | 0.950 | 37 | 311 | ||
20 | B1 | 210 | 37 | 312 | ||||
21 | B2 | 3284 | 37 | 313 | ||||
22 | B2 | 3280 | 3104 | 0.946 | 37 | 314 | ||
23 | B2 | 3256 | 3075 | 0.944 | 37 | 315 | ||
24 | B2 | 1599 | 1550 | 0.969 | 37 | 316 | ||
25 | B2 | 1362 | 1314 | 0.965 | 37 | 317 | ||
26 | B2 | 1271 | 1232 | 0.969 | 37 | 318 | ||
27 | B2 | 1109 | 1077 | 0.971 | 37 | 319 | ||
28 | B2 | 978 | 952 | 0.974 | 37 | 320 | ||
29 | B2 | 813 | 795 | 0.977 | 37 | 321 | ||
30 | B2 | 340 | 350 | 1.030 | 37 | 322 | ||
C5H8 | Cyclopentene | 1 | A' | 3265 | 3066 | 0.939 | 38 | 323 |
2 | A' | 3158 | 2958 | 0.937 | 38 | 324 | ||
3 | A' | 3132 | 2916 | 0.931 | 38 | 325 | ||
4 | A' | 3102 | 2902 | 0.935 | 38 | 326 | ||
5 | A' | 3066 | 2852 | 0.930 | 38 | 327 | ||
6 | A' | 1670 | 1616 | 0.968 | 38 | 328 | ||
7 | A' | 1524 | 1467 | 0.962 | 38 | 329 | ||
8 | A' | 1500 | 1449 | 0.966 | 38 | 330 | ||
9 | A' | 1335 | 1302 | 0.975 | 38 | 331 | ||
10 | A' | 1250 | 1284 | 1.027 | 38 | 332 | ||
11 | A' | 1142 | 1213 | 1.062 | 38 | 333 | ||
12 | A' | 1077 | 1048 | 0.973 | 38 | 334 | ||
13 | A' | 999 | 964 | 0.965 | 38 | 335 | ||
14 | A' | 937 | 962 | 1.026 | 38 | 336 | ||
15 | A' | 849 | 904 | 1.065 | 38 | 337 | ||
16 | A' | 730 | 692 | 0.948 | 38 | 338 | ||
17 | A' | 589 | 603 | 1.023 | 38 | 339 | ||
18 | A' | 189 | 254 | 1.343 | 38 | 340 | ||
19 | A" | 3233 | 3039 | 0.940 | 38 | 341 | ||
20 | A" | 3129 | 2967 | 0.948 | 38 | 342 | ||
21 | A" | 3070 | 2927 | 0.954 | 38 | 343 | ||
22 | A" | 1506 | 1467 | 0.974 | 38 | 344 | ||
23 | A" | 1395 | 1432 | 1.026 | 38 | 345 | ||
24 | A" | 1338 | 1356 | 1.013 | 38 | 346 | ||
25 | A" | 1314 | 1302 | 0.991 | 38 | 347 | ||
26 | A" | 1229 | 1297 | 1.056 | 38 | 348 | ||
27 | A" | 1159 | 1207 | 1.041 | 38 | 349 | ||
28 | A" | 1059 | 1113 | 1.051 | 38 | 350 | ||
29 | A" | 978 | 1082 | 1.107 | 38 | 351 | ||
30 | A" | 941 | 937 | 0.996 | 38 | 352 | ||
31 | A" | 900 | 800 | 0.889 | 38 | 353 | ||
32 | A" | 782 | 702 | 0.898 | 38 | 354 | ||
33 | A" | 399 | 387 | 0.970 | 38 | 355 | ||
C4H9N | Pyrrolidine | 1 | A' | 3568 | 3356 | 0.941 | 39 | 356 |
2 | A' | 3177 | 2975 | 0.937 | 39 | 357 | ||
3 | A' | 3145 | 2927 | 0.931 | 39 | 358 | ||
4 | A' | 3128 | 2889 | 0.924 | 39 | 359 | ||
5 | A' | 2996 | 2824 | 0.942 | 39 | 360 | ||
6 | A' | 1548 | 1484 | 0.959 | 39 | 361 | ||
7 | A' | 1525 | 1447 | 0.949 | 39 | 362 | ||
8 | A' | 1403 | 1292 | 0.921 | 39 | 363 | ||
9 | A' | 1332 | 1273 | 0.956 | 39 | 364 | ||
10 | A' | 1263 | 1228 | 0.972 | 39 | 365 | ||
11 | A' | 1239 | 1181 | 0.953 | 39 | 366 | ||
12 | A' | 1091 | 974 | 0.893 | 39 | 367 | ||
13 | A' | 1021 | 920 | 0.901 | 39 | 368 | ||
14 | A' | 967 | 901 | 0.931 | 39 | 369 | ||
15 | A' | 930 | 871 | 0.937 | 39 | 370 | ||
16 | A' | 897 | 832 | 0.927 | 39 | 371 | ||
17 | A' | 775 | 789 | 1.019 | 39 | 372 | ||
18 | A' | 582 | 579 | 0.995 | 39 | 373 | ||
19 | A' | 320 | 299 | 0.936 | 39 | 374 | ||
20 | A" | 3157 | 2967 | 0.940 | 39 | 375 | ||
21 | A" | 3140 | 2916 | 0.929 | 39 | 376 | ||
22 | A" | 3117 | 2879 | 0.924 | 39 | 377 | ||
23 | A" | 2996 | 2818 | 0.940 | 39 | 378 | ||
24 | A" | 1529 | 1459 | 0.954 | 39 | 379 | ||
25 | A" | 1504 | 1412 | 0.939 | 39 | 380 | ||
26 | A" | 1440 | 1341 | 0.931 | 39 | 381 | ||
27 | A" | 1335 | 1268 | 0.949 | 39 | 382 | ||
28 | A" | 1315 | 1211 | 0.921 | 39 | 383 | ||
29 | A" | 1258 | 1203 | 0.956 | 39 | 384 | ||
30 | A" | 1215 | 1171 | 0.964 | 39 | 385 | ||
31 | A" | 1152 | 1099 | 0.954 | 39 | 386 | ||
32 | A" | 1115 | 1023 | 0.918 | 39 | 387 | ||
33 | A" | 958 | 883 | 0.921 | 39 | 388 | ||
34 | A" | 880 | 848 | 0.963 | 39 | 389 | ||
35 | A" | 625 | 600 | 0.961 | 39 | 390 | ||
36 | A" | 51 | 65 | 1.266 | 39 | 391 | ||
C8H8 | cubane | 1 | A1g | 3181 | 2995 | 0.941 | 40 | 392 |
2 | A1g | 1042 | 1002 | 0.961 | 40 | 393 | ||
3 | A2u | 3120 | 2978 | 0.954 | 40 | 394 | ||
4 | A2u | 1015 | 839 | 0.826 | 40 | 395 | ||
5 | Eg | 1132 | 1083 | 0.957 | 40 | 396 | ||
6 | Eg | 936 | 912 | 0.974 | 40 | 397 | ||
7 | Eu | 1175 | 1151 | 0.980 | 40 | 398 | ||
8 | Eu | 609 | 617 | 1.013 | 40 | 399 | ||
9 | T1g | 1173 | 1130 | 0.963 | 40 | 400 | ||
10 | T1u | 3160 | 2978 | 0.942 | 40 | 401 | ||
11 | T1u | 1273 | 1230 | 0.966 | 40 | 402 | ||
12 | T1u | 883 | 853 | 0.967 | 40 | 403 | ||
13 | T2g | 3143 | 2970 | 0.945 | 40 | 404 | ||
14 | T2g | 1219 | 1182 | 0.970 | 40 | 405 | ||
15 | T2g | 844 | 821 | 0.973 | 40 | 406 | ||
16 | T2g | 661 | 665 | 1.006 | 40 | 407 | ||
17 | T2u | 1075 | 1036 | 0.963 | 40 | 408 | ||
18 | T2u | 852 | 829 | 0.974 | 40 | 409 |
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300 | ![]() |
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250 | ![]() |
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200 | ![]() |
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150 | ![]() |
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100 | ![]() |
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50 | ![]() |
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0 | ![]() |
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0.70 | 0.75 | 0.80 | 0.85 | 0.90 | 0.95 | 1.00 | 1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | ||||||||||||||||||||||||||||||
Ratio of experimental frequency to calculated frequency |