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 | 867 | 785 | 68 | A | 717 | |||
2 | A | 435 | 394 | -221 | A | 615 | |||
3 | A | 208 | 188 | -113 | A | 301 | |||
4 | A | 121 | 110 | -73 | A | 183 | |||
5 | B | 855 | 774 | 93 | B | 681 | |||
6 | B | 249 | 226 | -94 | B | 320 |
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.