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' | 3170 | 3126 | -11 | A' | 3137 | |||
2 | A' | 3031 | 2989 | 781 | A' | 2208 | |||
3 | A' | 2156 | 2127 | 506 | A' | 1621 | |||
4 | A' | 1642 | 1619 | 163 | A' | 1456 | |||
5 | A' | 1499 | 1478 | ||||||
6 | A' | 1187 | 1170 | -45 | A' | 1215 | |||
7 | A' | 917 | 905 | ||||||
8 | A' | 545 | 537 | ||||||
9 | A' | 236 | 233 | ||||||
10 | A" | 1051 | 1036 | -54 | A" | 1090 | |||
11 | A" | 748 | 738 | ||||||
12 | A" | 320 | 315 |
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.