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 | 291 | 277 | -2722 | A1 | 2999 | |||
2 | A1 | 744 | 708 | -759 | A1 | 1467 | |||
3 | A1 | 1486 | 1414 | 697 | A1 | 717 | |||
4 | A1 | 3162 | 3007 | 2725 | A1 | 282 | |||
5 | A2 | 1197 | 1139 | -14 | A2 | 1153 | |||
6 | B1 | 919 | 874 | -2166 | B1 | 3040 | |||
7 | B1 | 3244 | 3085 | 2187 | B1 | 898 | |||
8 | B2 | 800 | 761 | -507 | B2 | 1268 | |||
9 | B2 | 1305 | 1241 | 483 | B2 | 758 |
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.