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 | 1888 | 1722 | -18 | A1 | 1740 | |||
2 | A1 | 1135 | 1035 | 62 | A1 | 974 | |||
3 | A1 | 537 | 490 | 95 | A1 | 395 | |||
4 | A1 | 288 | 263 | ||||||
5 | A2 | 201 | 183 | -27 | A2 | 210 | |||
6 | B1 | 152 | 139 | -1 | B1 | 140 | |||
7 | B2 | 1825 | 1665 | -32 | B2 | 1697 | |||
8 | B2 | 919 | 839 | 134 | B2 | 705 | |||
9 | B2 | 728 | 665 | 285 | 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.