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 | 3499 | 3476 | ||||||
2 | A | 3252 | 3231 | ||||||
3 | A | 1517 | 1507 | ||||||
4 | A | 1279 | 1271 | -251 | A | 1522 | |||
5 | A | 1067 | 1060 | -143 | A | 1203 | |||
6 | A | 855 | 849 | -210 | A | 1059 | |||
7 | A | 687 | 683 | ||||||
8 | A | 516 | 513 | ||||||
9 | A | 287 | 285 |
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.