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' | 3826 | 3630 | 47 | A' | 3583 | |||
2 | A' | 3235 | 3069 | 18 | A' | 3051 | |||
3 | A' | 3110 | 2950 | 6 | A' | 2944 | |||
4 | A' | 1854 | 1759 | -29 | A' | 1788 | |||
5 | A' | 1494 | 1417 | -13 | A' | 1430 | |||
6 | A' | 1435 | 1361 | -21 | A' | 1382 | |||
7 | A' | 1363 | 1293 | 29 | A' | 1264 | |||
8 | A' | 1231 | 1168 | -14 | A' | 1182 | |||
9 | A' | 1015 | 963 | -26 | A' | 989 | |||
10 | A' | 884 | 839 | -8 | A' | 847 | |||
11 | A' | 592 | 562 | -95 | A' | 657 | |||
12 | A' | 427 | 405 | A' | questionable (581 listed) | ||||
13 | A" | 3196 | 3031 | 35 | A" | 2996 | |||
14 | A" | 1498 | 1421 | -9 | A" | 1430 | |||
15 | A" | 1077 | 1022 | -26 | A" | 1048 | |||
16 | A" | 667 | 632 | -10 | A" | 642 | |||
17 | A" | 544 | 516 | -18 | A" | 534 | |||
18 | A" | 75 | 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.