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 | 2085 | 1885 | 145 | A1 | 1740 | |||
2 | A1 | 1231 | 1113 | 139 | A1 | 974 | |||
3 | A1 | 578 | 523 | 128 | A1 | 395 | |||
4 | A1 | 329 | 297 | ||||||
5 | A2 | 244 | 221 | 11 | A2 | 210 | |||
6 | B1 | 163 | 147 | 7 | B1 | 140 | |||
7 | B2 | 2020 | 1826 | 129 | B2 | 1697 | |||
8 | B2 | 947 | 856 | 152 | B2 | 705 | |||
9 | B2 | 771 | 697 | 317 | 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.