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' | 3604 | 3604 | 157 | A' | 3447 | |||
2 | A' | 3343 | 3343 | 241 | A' | 3102 | |||
3 | A' | 1427 | 1427 | -14 | A' | 1441 | |||
4 | A' | 1356 | 1356 | -28 | A' | 1384 | |||
5 | A' | 1208 | 1208 | -51 | A' | 1259 | |||
6 | A' | 1135 | 1135 | -24 | A' | 1159 | |||
7 | A' | 1022 | 1022 | -62 | A' | 1084 | |||
8 | A' | 1000 | 1000 | -15 | A' | 1015 | |||
9 | A' | 956 | 956 | -46 | A' | 1002 | |||
10 | A' | 834 | 834 | -135 | A' | 969 | |||
11 | A' | 735 | 735 | -190 | A' | 925 | |||
12 | A" | 916 | 916 | 10 | A" | 906 | |||
13 | A" | 677 | 677 | 14 | A" | 663 | |||
14 | A" | 672 | 672 | 14 | A" | 658 | |||
15 | A" | 616 | 616 | 38 | A" | 578 |
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.