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' | 3120 | 2985 | -16 | A' | 3001 | |||
2 | A' | 3109 | 2974 | 39 | A' | 2935 | |||
3 | A' | 1963 | 1878 | -4 | A' | 1882 | |||
4 | A' | 1547 | 1480 | 5 | A' | 1475 | |||
5 | A' | 1479 | 1415 | -12 | A' | 1427 | |||
6 | A' | 1366 | 1307 | -12 | A' | 1319 | |||
7 | A' | 1238 | 1185 | -14 | A' | 1199 | |||
8 | A' | 1137 | 1087 | -6 | A' | 1093 | |||
9 | A' | 1036 | 991 | -14 | A' | 1005 | |||
10 | A' | 977 | 935 | 11 | A' | 924 | |||
11 | A' | 910 | 871 | -20 | A' | 891 | |||
12 | A' | 759 | 726 | -20 | A' | 746 | |||
13 | A' | 496 | 474 | -39 | A' | 513 | |||
14 | A" | 3183 | 3045 | 17 | A" | 3028 | |||
15 | A" | 3166 | 3029 | 29 | A" | 3000 | |||
16 | A" | 1211 | 1158 | -26 | A" | 1184 | |||
17 | A" | 1169 | 1118 | -21 | A" | 1139 | |||
18 | A" | 1071 | 1024 | -22 | A" | 1046 | |||
19 | A" | 809 | 774 | -16 | A" | 790 | |||
20 | A" | 519 | 497 | 7 | A" | 490 | |||
21 | A" | 184 | 176 | 63 | A" | 113 |
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.