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 | 2866 | 23 | Ag | 2843 | |||
2 | Ag | 1599 | 1516 | -229 | Ag | 1745 | |||
3 | Ag | 1395 | 1323 | -15 | Ag | 1338 | |||
4 | Ag | 1020 | 967 | -98 | Ag | 1065 | |||
5 | Ag | 541 | 513 | -38 | Ag | 551 | |||
6 | Au | 873 | 828 | 27 | Au | 801 | |||
7 | Au | 203 | 192 | 65 | Au | 127 | |||
8 | Bg | 1105 | 1048 | -0 | Bg | 1048 | |||
9 | Bu | 3022 | 2865 | 30 | Bu | 2835 | |||
10 | Bu | 1575 | 1494 | -238 | Bu | 1732 | |||
11 | Bu | 1374 | 1302 | -10 | Bu | 1312 | |||
12 | Bu | 311 | 295 | -44 | 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.