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 | 3275 | 2878 | -96 | Ag | 2974 | |||
2 | Ag | 1669 | 1467 | ||||||
3 | Ag | 1555 | 1366 | ||||||
4 | Ag | 1222 | 1074 | ||||||
5 | Ag | 1064 | 936 | -116 | Ag | 1052 | |||
6 | Ag | 452 | 397 | -60 | Ag | 457 | |||
7 | Au | 3389 | 2978 | ||||||
8 | Au | 1306 | 1148 | ||||||
9 | Au | 838 | 737 | ||||||
10 | Au | 78 | 68 | -49 | Au | 117 | |||
11 | Bg | 3372 | 2964 | ||||||
12 | Bg | 1391 | 1222 | ||||||
13 | Bg | 1199 | 1054 | ||||||
14 | Bu | 3282 | 2885 | ||||||
15 | Bu | 1683 | 1479 | ||||||
16 | Bu | 1448 | 1272 | ||||||
17 | Bu | 1235 | 1086 | ||||||
18 | Bu | 280 | 246 | -49 | Bu | 295 |
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.