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 | 2766 | 2477 | 181 | A | 2296 | |||
2 | A | 2723 | 2438 | 157 | A | 2281 | |||
3 | A | 1354 | 1212 | 163 | A | 1049 | |||
4 | A | 1036 | 927 | 146 | A | 781 | |||
5 | A | 822 | 736 | 83 | A | 653 | |||
6 | A | 550 | 492 | 55 | A | 437 | |||
7 | A | 97 | 87 | -82 | A | 169 | |||
8 | B | 2768 | 2479 | 183 | B | 2296 | |||
9 | B | 2714 | 2431 | 150 | B | 2281 | |||
10 | B | 1344 | 1204 | 151 | B | 1053 | |||
11 | B | 950 | 851 | -27 | B | 878 | |||
12 | B | 786 | 704 | 68 | B | 636 |
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.