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 | A1 | 3184 | 3184 | 164 | A1 | 3020 | |||
2 | A1 | 1824 | 1824 | 67 | A1 | 1757 | |||
3 | A1 | 1468 | 1468 | 136 | A1 | 1332 | |||
4 | A1 | 805 | 805 | -45 | A1 | 850 | |||
5 | B1 | 856 | 856 | 158 | B1 | 698 | |||
6 | B1 | 336 | 336 | -78 | B1 | 414 | |||
7 | B2 | 3267 | 3267 | 159 | B2 | 3107 | |||
8 | B2 | 1022 | 1022 | 101 | B2 | 922 | |||
9 | B2 | 307 | 307 | -50 | B2 | 357 |
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.