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' | 3082 | 2938 | A' | |||||
2 | A' | 3001 | 2861 | A' | |||||
3 | A' | 2795 | 2665 | -150 | A' | 2815 | |||
4 | A' | 1769 | 1687 | A' | |||||
5 | A' | 1348 | 1285 | -143 | A' | 1428 | |||
6 | A' | 1287 | 1227 | -88 | A' | 1315 | |||
7 | A' | 1132 | 1079 | -21 | A' | 1100 | |||
8 | A' | 1073 | 1024 | -8 | A' | 1032 | |||
9 | A' | 991 | 945 | 122 | A' | 823 | |||
10 | A' | 408 | 389 | 26 | A' | 363 | |||
11 | A" | 2965 | 2827 | A" | |||||
12 | A" | 1316 | 1255 | A" | |||||
13 | A" | 1058 | 1009 | A" | |||||
14 | A" | 775 | 739 | -3 | A" | 742 | |||
15 | A" | 77 | 73 | -72 | A" | 145 |
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.