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' | 3618 | 3624 | -57 | A' | 3681 | |||
2 | A' | 3015 | 3020 | 20 | A' | 3000 | |||
3 | A' | 2873 | 2877 | 33 | A' | 2844 | |||
4 | A' | 1444 | 1446 | -31 | A' | 1477 | |||
5 | A' | 1426 | 1428 | -27 | A' | 1455 | |||
6 | A' | 1345 | 1347 | 2 | A' | 1345 | |||
7 | A' | 1051 | 1053 | -7 | A' | 1060 | |||
8 | A' | 1009 | 1010 | -23 | A' | 1033 | |||
9 | A" | 2907 | 2912 | -48 | A" | 2960 | |||
10 | A" | 1422 | 1424 | -53 | A" | 1477 | |||
11 | A" | 1116 | 1118 | -47 | A" | 1165 | |||
12 | A" | 334 | 334 | 134 | 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.