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' | 3413 | 3413 | 375 | A1' | 3038 | |||
2 | A1' | 1661 | 1661 | 182 | A1' | 1479 | |||
3 | A1' | 1317 | 1317 | 129 | A1' | 1188 | |||
4 | A1" | 1258 | 1258 | 132 | A1" | 1126 | |||
5 | A2' | 1198 | 1198 | 128 | A2' | 1070 | |||
6 | A2" | 3559 | 3559 | 456 | A2" | 3103 | |||
7 | A2" | 885 | 885 | 31 | A2" | 854 | |||
8 | E' | 3401 | 3401 | 376 | E' | 3025 | |||
9 | E' | 1611 | 1611 | 173 | E' | 1438 | |||
10 | E' | 1218 | 1218 | 189 | E' | 1029 | |||
11 | E' | 1004 | 1004 | 138 | E' | 866 | |||
12 | E" | 3550 | 3550 | 468 | E" | 3082 | |||
13 | E" | 1306 | 1306 | 118 | E" | 1188 | |||
14 | E" | 802 | 802 | 63 | E" | 739 |
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.