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' | 3754 | 3713 | 32 | A' | 3681 | |||
2 | A' | 3038 | 3005 | 5 | A' | 3000 | |||
3 | A' | 2906 | 2875 | 31 | A' | 2844 | |||
4 | A' | 1439 | 1423 | -54 | A' | 1477 | |||
5 | A' | 1409 | 1394 | -61 | A' | 1455 | |||
6 | A' | 1319 | 1305 | -40 | A' | 1345 | |||
7 | A' | 1105 | 1093 | 33 | A' | 1060 | |||
8 | A' | 1027 | 1016 | -17 | A' | 1033 | |||
9 | A" | 2956 | 2924 | -36 | A" | 2960 | |||
10 | A" | 1416 | 1401 | -76 | A" | 1477 | |||
11 | A" | 1127 | 1115 | -50 | A" | 1165 | |||
12 | A" | 301 | 298 | 98 | A" | 200 |
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.