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 | 2982 | 2861 | 18 | Ag | 2843 | |||
2 | Ag | 1736 | 1666 | -79 | Ag | 1745 | |||
3 | Ag | 1391 | 1335 | -3 | Ag | 1338 | |||
4 | Ag | 1024 | 982 | -83 | Ag | 1065 | |||
5 | Ag | 550 | 527 | -24 | Ag | 551 | |||
6 | Au | 868 | 833 | 32 | Au | 801 | |||
7 | Au | 203 | 194 | 67 | Au | 127 | |||
8 | Bg | 1118 | 1073 | 25 | Bg | 1048 | |||
9 | Bu | 2982 | 2861 | 26 | Bu | 2835 | |||
10 | Bu | 1729 | 1659 | -73 | Bu | 1732 | |||
11 | Bu | 1351 | 1296 | -16 | Bu | 1312 | |||
12 | Bu | 315 | 302 | -37 | 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.