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' | 3537 | 3542 | -41 | A' | 3583 | |||
2 | A' | 3091 | 3096 | 45 | A' | 3051 | |||
3 | A' | 2974 | 2979 | 35 | A' | 2944 | |||
4 | A' | 1761 | 1764 | -24 | A' | 1788 | |||
5 | A' | 1402 | 1404 | -26 | A' | 1430 | |||
6 | A' | 1345 | 1347 | -35 | A' | 1382 | |||
7 | A' | 1292 | 1294 | 30 | A' | 1264 | |||
8 | A' | 1158 | 1160 | -22 | A' | 1182 | |||
9 | A' | 947 | 949 | -40 | A' | 989 | |||
10 | A' | 826 | 827 | -20 | A' | 847 | |||
11 | A' | 558 | 559 | -98 | A' | 657 | |||
12 | A' | 403 | 404 | A' | questionable (581 listed) | ||||
13 | A" | 3035 | 3040 | 44 | A" | 2996 | |||
14 | A" | 1407 | 1409 | -21 | A" | 1430 | |||
15 | A" | 1017 | 1019 | -29 | A" | 1048 | |||
16 | A" | 666 | 667 | 25 | A" | 642 | |||
17 | A" | 528 | 528 | -6 | A" | 534 | |||
18 | A" | 63 | 63 | -30 | A" | 93 |
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.