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 | 680 | 655 | -62 | A | 717 | |||
2 | A | 446 | 429 | -186 | A | 615 | |||
3 | A | 201 | 193 | -108 | A | 301 | |||
4 | A | 140 | 135 | -48 | A | 183 | |||
5 | B | 669 | 644 | -37 | B | 681 | |||
6 | B | 231 | 222 | -98 | 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.