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 | 2693 | 2458 | -84 | A | 2542 | |||
2 | A | 899 | 821 | -39 | A | 860 | |||
3 | A | 464 | 424 | -56 | A | 480 | |||
4 | A | 262 | 239 | ||||||
5 | A | 186 | 170 | ||||||
6 | B | 2694 | 2458 | -84 | B | 2542 | |||
7 | B | 892 | 814 | -46 | B | 860 | |||
8 | B | 494 | 451 | -29 | B | 480 | |||
9 | B | 281 | 257 |
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.