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' | 3852 | 3359 | -224 | A' | 3583 | |||
2 | A' | 3567 | 3110 | 59 | A' | 3051 | |||
3 | A' | 3377 | 2945 | 1 | A' | 2944 | |||
4 | A' | 1864 | 1625 | -163 | A' | 1788 | |||
5 | A' | 1706 | 1487 | 57 | A' | 1430 | |||
6 | A' | 1593 | 1389 | 7 | A' | 1382 | |||
7 | A' | 1528 | 1333 | 69 | A' | 1264 | |||
8 | A' | 1326 | 1157 | -25 | A' | 1182 | |||
9 | A' | 1082 | 943 | -46 | A' | 989 | |||
10 | A' | 888 | 774 | -73 | A' | 847 | |||
11 | A' | 529 | 461 | -196 | A' | 657 | |||
12 | A' | 391 | 341 | A' | questionable (581 listed) | ||||
13 | A" | 3555 | 3100 | 104 | A" | 2996 | |||
14 | A" | 1706 | 1487 | 57 | A" | 1430 | |||
15 | A" | 1144 | 998 | -50 | A" | 1048 | |||
16 | A" | 629 | 548 | -94 | A" | 642 | |||
17 | A" | 523 | 456 | -78 | A" | 534 | |||
18 | A" | 78 | 68 | -25 | 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.