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' | 3735 | 3607 | 24 | A' | 3583 | |||
2 | A' | 3186 | 3077 | 26 | A' | 3051 | |||
3 | A' | 3073 | 2968 | 24 | A' | 2944 | |||
4 | A' | 1827 | 1764 | -24 | A' | 1788 | |||
5 | A' | 1472 | 1422 | -8 | A' | 1430 | |||
6 | A' | 1413 | 1364 | -18 | A' | 1382 | |||
7 | A' | 1333 | 1287 | 23 | A' | 1264 | |||
8 | A' | 1217 | 1176 | -6 | A' | 1182 | |||
9 | A' | 994 | 959 | -30 | A' | 989 | |||
10 | A' | 855 | 826 | -21 | A' | 847 | |||
11 | A' | 571 | 551 | -106 | A' | 657 | |||
12 | A' | 407 | 393 | A' | questionable (581 listed) | ||||
13 | A" | 3139 | 3032 | 36 | A" | 2996 | |||
14 | A" | 1475 | 1425 | -5 | A" | 1430 | |||
15 | A" | 1060 | 1024 | -24 | A" | 1048 | |||
16 | A" | 662 | 639 | -3 | A" | 642 | |||
17 | A" | 538 | 520 | -14 | A" | 534 | |||
18 | A" | 73 | 71 | -22 | 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.