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' | 3107 | 2987 | -14 | A' | 3001 | |||
2 | A' | 3085 | 2966 | 31 | A' | 2935 | |||
3 | A' | 1960 | 1884 | 2 | A' | 1882 | |||
4 | A' | 1517 | 1459 | -16 | A' | 1475 | |||
5 | A' | 1447 | 1391 | -36 | A' | 1427 | |||
6 | A' | 1351 | 1299 | -20 | A' | 1319 | |||
7 | A' | 1218 | 1171 | -28 | A' | 1199 | |||
8 | A' | 1126 | 1082 | -11 | A' | 1093 | |||
9 | A' | 1030 | 990 | -15 | A' | 1005 | |||
10 | A' | 973 | 935 | 11 | A' | 924 | |||
11 | A' | 905 | 870 | -21 | A' | 891 | |||
12 | A' | 759 | 730 | -16 | A' | 746 | |||
13 | A' | 497 | 478 | -35 | A' | 513 | |||
14 | A" | 3171 | 3049 | 21 | A" | 3028 | |||
15 | A" | 3145 | 3024 | 24 | A" | 3000 | |||
16 | A" | 1197 | 1151 | -33 | A" | 1184 | |||
17 | A" | 1161 | 1117 | -22 | A" | 1139 | |||
18 | A" | 1057 | 1016 | -30 | A" | 1046 | |||
19 | A" | 796 | 766 | -24 | A" | 790 | |||
20 | A" | 521 | 501 | 11 | A" | 490 | |||
21 | A" | 186 | 178 | 65 | 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.