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 | 283 | 270 | -2729 | A1 | 2999 | |||
2 | A1 | 730 | 699 | -768 | A1 | 1467 | |||
3 | A1 | 1464 | 1402 | 685 | A1 | 717 | |||
4 | A1 | 3140 | 3006 | 2724 | A1 | 282 | |||
5 | A2 | 1180 | 1129 | -24 | A2 | 1153 | |||
6 | B1 | 904 | 866 | -2174 | B1 | 3040 | |||
7 | B1 | 3216 | 3079 | 2181 | B1 | 898 | |||
8 | B2 | 768 | 735 | -533 | B2 | 1268 | |||
9 | B2 | 1288 | 1233 | 475 | 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.