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' | 3687 | 3687 | 206 | A' | 3481 | |||
2 | A' | 3561 | 3561 | 241 | A' | 3320 | |||
3 | A' | 3182 | 3182 | 192 | A' | 2990 | |||
4 | A' | 1711 | 1711 | 99 | A' | 1612 | |||
5 | A' | 1502 | 1502 | 59 | A' | 1443 | |||
6 | A' | 1368 | 1368 | 43 | A' | 1325 | |||
7 | A' | 1187 | 1187 | 62 | A' | 1125 | |||
8 | A' | 852 | 852 | 9 | A' | 843 | |||
9 | A' | 436 | 436 | -3 | A' | 439 | |||
10 | A" | 1008 | 1008 | 23 | A" | 985 | |||
11 | A" | 750 | 750 | 80 | A" | 670 | |||
12 | A" | 582 | 582 | 189 | A" | 393 |
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.