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 | 3125 | 2962 | -12 | Ag | 2974 | |||
2 | Ag | 1628 | 1543 | ||||||
3 | Ag | 1509 | 1431 | ||||||
4 | Ag | 1079 | 1023 | ||||||
5 | Ag | 1063 | 1008 | -44 | Ag | 1052 | |||
6 | Ag | 440 | 417 | -40 | Ag | 457 | |||
7 | Au | 3193 | 3027 | ||||||
8 | Au | 1263 | 1197 | ||||||
9 | Au | 872 | 827 | ||||||
10 | Au | 125 | 119 | 2 | Au | 117 | |||
11 | Bg | 3167 | 3002 | ||||||
12 | Bg | 1375 | 1304 | ||||||
13 | Bg | 1210 | 1147 | ||||||
14 | Bu | 3133 | 2970 | ||||||
15 | Bu | 1642 | 1556 | ||||||
16 | Bu | 1424 | 1350 | ||||||
17 | Bu | 1097 | 1040 | ||||||
18 | Bu | 236 | 224 | -71 | 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.