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 | 1155 | 1134 | 12 | A1 | 1122 | |||
2 | A1 | 409 | 402 | 1 | A1 | 401 | |||
3 | A1 | 172 | 169 | -7 | A1 | 176 | |||
4 | B1 | 8 | 8 | ||||||
5 | B2 | 731 | 718 | -10 | B2 | 728 | |||
6 | B2 | 293 | 288 | -1 | B2 | 289 | |||
7 | E | 928 | 911 | -6 | E | 917 | |||
8 | E | 481 | 473 | -39 | E | 512 | |||
9 | E | 86 | 84 | -20 | E | 104 |
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.