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 | A1' | 3160 | 3024 | 24 | A1' | 3000 | |||
2 | A1' | 1879 | 1798 | -2 | A1' | 1800 | |||
3 | A1' | 1526 | 1460 | 38 | A1' | 1422 | |||
4 | A1' | 766 | 733 | -46 | A1' | 779 | |||
5 | A1" | 759 | 727 | ||||||
6 | A2' | 3251 | 3111 | ||||||
7 | A2' | 1130 | 1081 | ||||||
8 | A2' | 525 | 502 | ||||||
9 | A2" | 885 | 847 | -38 | A2" | 885 | |||
10 | A2" | 169 | 162 | -50 | A2" | 212 | |||
11 | E' | 3252 | 3112 | 17 | E' | 3095 | |||
12 | E' | 3159 | 3022 | 28 | E' | 2994 | |||
13 | E' | 1672 | 1600 | -20 | E' | 1620 | |||
14 | E' | 1490 | 1426 | 28 | E' | 1398 | |||
15 | E' | 1158 | 1108 | 0 | E' | 1108 | |||
16 | E' | 776 | 743 | -36 | E' | 779 | |||
17 | E' | 228 | 218 | -17 | E' | 235 | |||
18 | E" | 876 | 838 | -35 | E" | 873 | |||
19 | E" | 735 | 703 | ||||||
20 | E" | 199 | 191 | -149 | E" | 340 |
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.