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 | A' | 2248 | 2248 | 68 | A' | 2180 | |||
2 | A' | 2232 | 2232 | ||||||
3 | A' | 1026 | 1026 | 15 | A' | 1011 | |||
4 | A' | 969 | 969 | -5 | A' | 974 | |||
5 | A' | 649 | 649 | ||||||
6 | A' | 484 | 484 | -10 | A' | 493 | |||
7 | A" | 2235 | 2235 | ||||||
8 | A" | 953 | 953 | ||||||
9 | A" | 739 | 739 | -9 | A" | 748 | |||
10 | A" | 162 | 162 | ||||||
11 | A" | 95 | 95 | ||||||
12 | E' | 2243 | 2243 | ||||||
13 | E' | 2234 | 2234 | ||||||
14 | E' | 1008 | 1008 | 13 | E' | 995 | |||
15 | E' | 978 | 978 | 4 | E' | 974 | |||
16 | E' | 948 | 948 | 6 | E' | 942 | |||
17 | E' | 689 | 689 | -8 | E' | 697 | |||
18 | E' | 153 | 153 | -37 | E' | 190 | |||
19 | E" | 2232 | 2232 | ||||||
20 | E" | 951 | 951 | ||||||
21 | E" | 691 | 691 | -6 | E" | 697 | |||
22 | E" | 79 | 79 |
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.