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 | 3012 | 2970 | 48 | A1 | 2922 | |||
2 | A1 | 1324 | 1306 | 34 | A1 | 1272 | |||
3 | A1 | 724 | 714 | -49 | A1 | 763 | |||
4 | A1 | 378 | 372 | -86 | A1 | 458 | |||
5 | A1 | 193 | 190 | ||||||
6 | A2 | 150 | 148 | ||||||
7 | E | 3122 | 3079 | 87 | E | 2992 | |||
8 | E | 1448 | 1428 | 12 | E | 1416 | |||
9 | E | 886 | 874 | 70 | E | 804 | |||
10 | E | 509 | 502 | -78 | E | 580 | |||
11 | E | 188 | 185 | ||||||
12 | E | 129 | 127 |
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.