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' | 3659 | 3476 | -205 | A' | 3681 | |||
2 | A' | 3204 | 3044 | 44 | A' | 3000 | |||
3 | A' | 3050 | 2898 | 54 | A' | 2844 | |||
4 | A' | 1581 | 1502 | 25 | A' | 1477 | |||
5 | A' | 1529 | 1453 | -2 | A' | 1455 | |||
6 | A' | 1390 | 1321 | -24 | A' | 1345 | |||
7 | A' | 1079 | 1026 | -34 | A' | 1060 | |||
8 | A' | 977 | 928 | -105 | A' | 1033 | |||
9 | A" | 3118 | 2963 | 3 | A" | 2960 | |||
10 | A" | 1570 | 1492 | 15 | A" | 1477 | |||
11 | A" | 1170 | 1112 | -53 | A" | 1165 | |||
12 | A" | 349 | 331 | 131 | 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.