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 | 1560 | 1490 | -250 | A1 | 1740 | |||
2 | A1 | 1009 | 963 | -10 | A1 | 974 | |||
3 | A1 | 438 | 418 | 23 | A1 | 395 | |||
4 | A1 | 214 | 204 | ||||||
5 | A2 | 209 | 199 | -11 | A2 | 210 | |||
6 | B1 | 119 | 113 | -27 | B1 | 140 | |||
7 | B2 | 1497 | 1429 | -268 | B2 | 1697 | |||
8 | B2 | 646 | 617 | -88 | B2 | 705 | |||
9 | B2 | 633 | 605 | 225 | B2 | 380 |
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.