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' | 3903 | 3903 | 222 | A' | 3681 | |||
2 | A' | 3143 | 3143 | 143 | A' | 3000 | |||
3 | A' | 3019 | 3019 | 175 | A' | 2844 | |||
4 | A' | 1512 | 1512 | 35 | A' | 1477 | |||
5 | A' | 1482 | 1482 | 27 | A' | 1455 | |||
6 | A' | 1374 | 1374 | 29 | A' | 1345 | |||
7 | A' | 1105 | 1105 | 45 | A' | 1060 | |||
8 | A' | 1064 | 1064 | 31 | A' | 1033 | |||
9 | A" | 3072 | 3072 | 112 | A" | 2960 | |||
10 | A" | 1498 | 1498 | 21 | A" | 1477 | |||
11 | A" | 1176 | 1176 | 11 | A" | 1165 | |||
12 | A" | 297 | 297 | 97 | 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.