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' | 3732 | 3303 | -280 | A' | 3583 | |||
2 | A' | 3521 | 3117 | 66 | A' | 3051 | |||
3 | A' | 3333 | 2950 | 6 | A' | 2944 | |||
4 | A' | 1909 | 1689 | -99 | A' | 1788 | |||
5 | A' | 1657 | 1466 | 36 | A' | 1430 | |||
6 | A' | 1539 | 1362 | -20 | A' | 1382 | |||
7 | A' | 1475 | 1306 | 42 | A' | 1264 | |||
8 | A' | 1291 | 1143 | -39 | A' | 1182 | |||
9 | A' | 1050 | 929 | -60 | A' | 989 | |||
10 | A' | 874 | 773 | -74 | A' | 847 | |||
11 | A' | 520 | 460 | -197 | A' | 657 | |||
12 | A' | 390 | 345 | A' | questionable (581 listed) | ||||
13 | A" | 3498 | 3096 | 100 | A" | 2996 | |||
14 | A" | 1656 | 1466 | 36 | A" | 1430 | |||
15 | A" | 1109 | 982 | -66 | A" | 1048 | |||
16 | A" | 656 | 581 | -61 | A" | 642 | |||
17 | A" | 525 | 465 | -69 | A" | 534 | |||
18 | A" | 62 | 55 | -38 | 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.