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 | 3093 | 2937 | -37 | Ag | 2974 | |||
2 | Ag | 1587 | 1507 | ||||||
3 | Ag | 1483 | 1408 | ||||||
4 | Ag | 1087 | 1032 | ||||||
5 | Ag | 1071 | 1017 | -35 | Ag | 1052 | |||
6 | Ag | 442 | 419 | -38 | Ag | 457 | |||
7 | Au | 3161 | 3002 | ||||||
8 | Au | 1242 | 1179 | ||||||
9 | Au | 865 | 822 | ||||||
10 | Au | 120 | 114 | -3 | Au | 117 | |||
11 | Bg | 3132 | 2974 | ||||||
12 | Bg | 1358 | 1289 | ||||||
13 | Bg | 1186 | 1126 | ||||||
14 | Bu | 3102 | 2946 | ||||||
15 | Bu | 1603 | 1522 | ||||||
16 | Bu | 1404 | 1333 | ||||||
17 | Bu | 1112 | 1056 | ||||||
18 | Bu | 235 | 223 | -72 | 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.