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 | 3248 | 3101 | 21 | A | 3080 | A1 | ||
2 | A | 3165 | 3022 | 10 | A | 3012 | A1 | ||
3 | A | 3153 | 3011 | -1 | A | 3012 | A1 | ||
4 | A | 3030 | 2893 | -7 | A | 2900 | A1 | ||
5 | A | 1712 | 1635 | -9 | A | 1644 | A1 | ||
6 | A | 1523 | 1454 | 21 | A | 1433 | A1 | ||
7 | A | 1477 | 1410 | -3 | A | 1413 | A1 | ||
8 | A | 1333 | 1273 | -22 | A | 1295 | A1 | ||
9 | A | 1282 | 1224 | -39 | A | 1263 | A2 | ||
10 | A | 1100 | 1050 | -70 | A | 1120 | A1 | ||
11 | A | 1015 | 969 | -26 | A | 995 | A2 | ||
12 | A | 928 | 886 | -32 | A | 918 | A2 | ||
13 | A | 911 | 870 | -6 | A | 876 | A1 | ||
14 | A | 676 | 645 | 83 | A | 562 | A2 | ||
15 | A | 373 | 356 | -65 | A | 421 | A1 | ||
16 | A | 300 | 286 | 149 | A | 137 | A2 | ||
17 | A | 82 | 78 | -24 | A | 102 | A1 | ||
18 | A | 3248 | 3101 | 21 | B | 3080 | B1 | ||
19 | A | 3165 | 3022 | 10 | B | 3012 | B1 | ||
20 | A | 3153 | 3011 | -1 | B | 3012 | B1 | ||
21 | A | 3077 | 2938 | -44 | B | 2982 | B2 | ||
22 | A | 1704 | 1627 | -13 | B | 1640 | B1 | ||
23 | A | 1482 | 1415 | 2 | B | 1413 | B1 | ||
24 | A | 1345 | 1284 | -30 | B | 1314 | B1 | ||
25 | A | 1322 | 1263 | -17 | B | 1280 | B1 | ||
26 | A | 1193 | 1139 | 79 | B | 1060 | B1 | ||
27 | A | 1016 | 970 | -25 | B | 995 | B1 | ||
28 | A | 986 | 942 | -53 | B | 995 | B2 | ||
29 | A | 911 | 870 | -50 | B | 920 | B2 | ||
30 | A | 909 | 868 | 108 | B | 760 | B2 | ||
31 | A | 604 | 577 | -144 | B | 721 | B2 | ||
32 | A | 454 | 433 | 12 | B | 421 | B1 | ||
33 | A | 93 | 89 | -242 | B | 331 | B2 |
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.