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' | 3587 | 3461 | 145 | A' | 3316 | |||
2 | A' | 1877 | 1812 | 15 | A' | 1797 | |||
3 | A' | 1306 | 1260 | -1 | A' | 1261 | |||
4 | A' | 1077 | 1039 | -49 | A' | 1088 | |||
5 | A' | 593 | 572 | -48 | A' | 620 | |||
6 | A" | 601 | 580 |
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.