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 | 3076 | 2943 | -31 | Ag | 2974 | |||
2 | Ag | 1605 | 1536 | ||||||
3 | Ag | 1494 | 1429 | ||||||
4 | Ag | 1089 | 1041 | ||||||
5 | Ag | 1052 | 1006 | -46 | Ag | 1052 | |||
6 | Ag | 440 | 420 | -37 | Ag | 457 | |||
7 | Au | 3136 | 3000 | ||||||
8 | Au | 1252 | 1198 | ||||||
9 | Au | 860 | 823 | ||||||
10 | Au | 122 | 117 | -0 | Au | 117 | |||
11 | Bg | 3111 | 2975 | ||||||
12 | Bg | 1357 | 1298 | ||||||
13 | Bg | 1197 | 1145 | ||||||
14 | Bu | 3084 | 2950 | ||||||
15 | Bu | 1620 | 1549 | ||||||
16 | Bu | 1408 | 1347 | ||||||
17 | Bu | 1105 | 1057 | ||||||
18 | Bu | 240 | 229 | -66 | 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.