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 | 3496 | 3349 | 12 | A1 | 3337 | |||
2 | A1 | 2447 | 2344 | 45 | A1 | 2299 | |||
3 | A1 | 1314 | 1258 | -30 | A1 | 1289 | |||
4 | A1 | 1176 | 1126 | -51 | A1 | 1178 | |||
5 | A1 | 684 | 656 | 53 | A1 | 603 | |||
6 | A2 | 264 | 253 | ||||||
7 | E | 3615 | 3463 | 45 | E | 3418 | |||
8 | E | 2510 | 2404 | -2 | E | 2406 | |||
9 | E | 1645 | 1575 | -35 | E | 1611 | |||
10 | E | 1176 | 1127 | -59 | E | 1186 | |||
11 | E | 1060 | 1015 | -27 | E | 1042 | |||
12 | E | 642 | 615 |
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.