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' | 2243 | 2243 | 63 | A' | 2180 | |||
2 | A' | 2228 | 2228 | ||||||
3 | A' | 1015 | 1015 | 4 | A' | 1011 | |||
4 | A' | 957 | 957 | -17 | A' | 974 | |||
5 | A' | 646 | 646 | ||||||
6 | A' | 492 | 492 | -1 | A' | 493 | |||
7 | A" | 2234 | 2234 | ||||||
8 | A" | 943 | 943 | ||||||
9 | A" | 741 | 741 | -7 | A" | 748 | |||
10 | A" | 155 | 155 | ||||||
11 | A" | 93 | 93 | ||||||
12 | E' | 2239 | 2239 | ||||||
13 | E' | 2229 | 2229 | ||||||
14 | E' | 1016 | 1016 | 21 | E' | 995 | |||
15 | E' | 969 | 969 | -5 | E' | 974 | |||
16 | E' | 939 | 939 | -3 | E' | 942 | |||
17 | E' | 687 | 687 | -10 | E' | 697 | |||
18 | E' | 148 | 148 | -42 | E' | 190 | |||
19 | E" | 2231 | 2231 | ||||||
20 | E" | 940 | 940 | ||||||
21 | E" | 687 | 687 | -10 | E" | 697 | |||
22 | E" | 81 | 81 |
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.