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 | Ag | 3023 | 2885 | 42 | Ag | 2843 | |||
2 | Ag | 1599 | 1526 | -219 | Ag | 1745 | |||
3 | Ag | 1395 | 1332 | -6 | Ag | 1338 | |||
4 | Ag | 1020 | 973 | -92 | Ag | 1065 | |||
5 | Ag | 541 | 516 | -35 | Ag | 551 | |||
6 | Au | 873 | 833 | 32 | Au | 801 | |||
7 | Au | 203 | 194 | 67 | Au | 127 | |||
8 | Bg | 1105 | 1055 | 7 | Bg | 1048 | |||
9 | Bu | 3022 | 2884 | 49 | Bu | 2835 | |||
10 | Bu | 1575 | 1503 | -229 | Bu | 1732 | |||
11 | Bu | 1374 | 1311 | -1 | Bu | 1312 | |||
12 | Bu | 311 | 296 | -43 | Bu | 339 |
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.