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 | A' | 1685 | 1539 | -220 | A' | 1759 | |||
2 | A' | 1301 | 1188 | -113 | A' | 1301 | |||
3 | A' | 1253 | 1145 | 217 | A' | 928 | |||
4 | A' | 767 | 701 | -103 | A' | 804 | |||
5 | A' | 568 | 519 | -114 | A' | 633 | |||
6 | A' | 390 | 356 | -99 | A' | 455 | |||
7 | A' | 206 | 188 | -115 | A' | 303 | |||
8 | A" | 472 | 431 | -278 | A" | 709 | |||
9 | A" | 155 | 142 | -10 | A" | 152 |
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.