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 | 709 | 676 | -41 | A | 717 | |||
2 | A | 469 | 447 | -168 | A | 615 | |||
3 | A | 207 | 197 | -104 | A | 301 | |||
4 | A | 144 | 137 | -46 | A | 183 | |||
5 | B | 697 | 665 | -16 | B | 681 | |||
6 | B | 239 | 228 | -92 | 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.