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 | 1106 | 1028 | -182 | A | 1210 | |||
2 | A | 962 | 894 | 264 | A | 630 | |||
3 | A | 544 | 505 | 145 | A | 360 | |||
4 | A | 225 | 209 | 7 | A | 202 | |||
5 | B | 994 | 924 | 310 | B | 614 | |||
6 | B | 677 | 629 | 163 | B | 466 |
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.