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' | 3133 | 2980 | -21 | A' | 3001 | |||
2 | A' | 3122 | 2969 | 34 | A' | 2935 | |||
3 | A' | 1981 | 1884 | 2 | A' | 1882 | |||
4 | A' | 1551 | 1475 | 0 | A' | 1475 | |||
5 | A' | 1480 | 1408 | -19 | A' | 1427 | |||
6 | A' | 1375 | 1307 | -12 | A' | 1319 | |||
7 | A' | 1244 | 1183 | -16 | A' | 1199 | |||
8 | A' | 1150 | 1093 | 0 | A' | 1093 | |||
9 | A' | 1046 | 994 | -11 | A' | 1005 | |||
10 | A' | 994 | 945 | 21 | A' | 924 | |||
11 | A' | 919 | 874 | -17 | A' | 891 | |||
12 | A' | 765 | 728 | -18 | A' | 746 | |||
13 | A' | 500 | 476 | -37 | A' | 513 | |||
14 | A" | 3198 | 3041 | 13 | A" | 3028 | |||
15 | A" | 3181 | 3025 | 25 | A" | 3000 | |||
16 | A" | 1215 | 1156 | -28 | A" | 1184 | |||
17 | A" | 1175 | 1117 | -22 | A" | 1139 | |||
18 | A" | 1075 | 1022 | -24 | A" | 1046 | |||
19 | A" | 810 | 770 | -20 | A" | 790 | |||
20 | A" | 521 | 496 | 6 | A" | 490 | |||
21 | A" | 183 | 174 | 61 | 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.