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' | 2262 | 2163 | -17 | A' | 2180 | |||
2 | A' | 2249 | 2151 | ||||||
3 | A' | 1018 | 973 | -38 | A' | 1011 | |||
4 | A' | 960 | 919 | -55 | A' | 974 | |||
5 | A' | 651 | 623 | ||||||
6 | A' | 487 | 466 | -27 | A' | 493 | |||
7 | A" | 2253 | 2155 | ||||||
8 | A" | 945 | 904 | ||||||
9 | A" | 741 | 709 | -39 | A" | 748 | |||
10 | A" | 166 | 158 | ||||||
11 | A" | 79 | 76 | ||||||
12 | E' | 2259 | 2161 | ||||||
13 | E' | 2246 | 2148 | ||||||
14 | E' | 1015 | 971 | -24 | E' | 995 | |||
15 | E' | 972 | 930 | -44 | E' | 974 | |||
16 | E' | 942 | 901 | -42 | E' | 942 | |||
17 | E' | 688 | 658 | -39 | E' | 697 | |||
18 | E' | 155 | 149 | -41 | E' | 190 | |||
19 | E" | 2249 | 2151 | ||||||
20 | E" | 942 | 902 | ||||||
21 | E" | 688 | 658 | -39 | E" | 697 | |||
22 | E" | 74 | 71 |
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.