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' | 2232 | 2159 | -21 | A' | 2180 | |||
2 | A' | 2223 | 2151 | ||||||
3 | A' | 1008 | 975 | -36 | A' | 1011 | |||
4 | A' | 957 | 926 | -48 | A' | 974 | |||
5 | A' | 645 | 624 | ||||||
6 | A' | 470 | 454 | -39 | A' | 493 | |||
7 | A" | 2224 | 2151 | ||||||
8 | A" | 941 | 911 | ||||||
9 | A" | 713 | 690 | -58 | A" | 748 | |||
10 | A" | 153 | 148 | ||||||
11 | A" | 79 | 76 | ||||||
12 | E' | 2233 | 2160 | ||||||
13 | E' | 2219 | 2146 | ||||||
14 | E' | 984 | 952 | -43 | E' | 995 | |||
15 | E' | 962 | 931 | -43 | E' | 974 | |||
16 | E' | 928 | 898 | -44 | E' | 942 | |||
17 | E' | 677 | 655 | -42 | E' | 697 | |||
18 | E' | 155 | 150 | -40 | E' | 190 | |||
19 | E" | 2221 | 2148 | ||||||
20 | E" | 943 | 912 | ||||||
21 | E" | 681 | 658 | -39 | E" | 697 | |||
22 | E" | 77 | 75 |
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.