Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A' | 3063 | 3011 | 39 | A' | 2972 | |||
2 | A' | 3034 | 2982 | 27 | A' | 2955 | |||
3 | A' | 3013 | 2962 | 31 | A' | 2931 | |||
4 | A' | 2989 | 2938 | 19 | A' | 2919 | |||
5 | A' | 2976 | 2925 | 22 | A' | 2903 | |||
6 | A' | 2973 | 2922 | 42 | A' | 2880 | |||
7 | A' | 2320 | 2281 | 93 | A' | 2188 | |||
8 | A' | 1541 | 1515 | 53 | A' | 1462 | |||
9 | A' | 1523 | 1498 | 51 | A' | 1447 | |||
10 | A' | 1522 | 1496 | 61 | A' | 1435 | |||
11 | A' | 1504 | 1479 | 29 | A' | 1450 | |||
12 | A' | 1439 | 1414 | 24 | A' | 1390 | |||
13 | A' | 1432 | 1408 | 26 | A' | 1382 | |||
14 | A' | 1363 | 1339 | -9 | A' | 1348 | |||
15 | A' | 1314 | 1292 | 10 | A' | 1282 | |||
16 | A' | 1134 | 1114 | -21 | A' | 1135 | |||
17 | A' | 1103 | 1084 | -13 | A' | 1097 | |||
18 | A' | 1075 | 1056 | 20 | A' | 1036 | |||
19 | A' | 1000 | 983 | -49 | A' | 1032 | |||
20 | A' | 875 | 860 | -33 | A' | 893 | |||
21 | A' | 745 | 733 | -6 | A' | 739 | |||
22 | A' | 490 | 482 | 4 | A' | 478 | |||
23 | A' | 337 | 331 | -28 | A' | 359 | |||
24 | A' | 273 | 268 | -4 | A' | 272 | |||
25 | A' | 93 | 92 | -23 | A' | 115 | |||
26 | A" | 3072 | 3020 | 48 | A" | 2972 | |||
27 | A" | 3042 | 2990 | -5 | A" | 2995 | |||
28 | A" | 3035 | 2983 | 41 | A" | 2942 | |||
29 | A" | 3004 | 2953 | 16 | A" | 2937 | |||
30 | A" | 1540 | 1514 | 61 | A" | 1453 | |||
31 | A" | 1521 | 1495 | 45 | A" | 1450 | |||
32 | A" | 1341 | 1318 | -76 | A" | 1394 | |||
33 | A" | 1280 | 1259 | 28 | A" | 1231 | |||
34 | A" | 1137 | 1118 | 27 | A" | 1091 | |||
35 | A" | 1074 | 1056 | 24 | A" | 1032 | |||
36 | A" | 886 | 871 | 5 | A" | 866 | |||
37 | A" | 747 | 734 | -6 | A" | 740 | |||
38 | A" | 384 | 377 | -15 | A" | 392 | |||
39 | A" | 243 | 239 | 1 | A" | 238 | |||
40 | A" | 209 | 206 | -14 | A" | 220 | |||
41 | A" | 71 | 70 | -18 | A" | 88 | |||
42 | A" | 48i | 47i | A" | free rotor |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.