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' | 3714 | 3714 | 452 | A' | 3263 | |||
2 | A' | 3349 | 3349 | 325 | A' | 3024 | |||
3 | A' | 3251 | 3251 | 337 | A' | 2914 | |||
4 | A' | 1900 | 1900 | 262 | A' | 1638 | |||
5 | A' | 1628 | 1628 | 176 | A' | 1452 | |||
6 | A' | 1498 | 1498 | 153 | A' | 1344 | |||
7 | A' | 1162 | 1162 | 103 | A' | 1058 | |||
8 | A" | 1273 | 1273 | 146 | A" | 1127 | |||
9 | A" | 1223 | 1223 | 162 | A" | 1061 |
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.