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' | 3957 | 3603 | 39 | A' | 3564 | |||
2 | A' | 3816 | 3474 | 35 | A' | 3439 | |||
3 | A' | 3151 | 2869 | 15 | A' | 2854 | |||
4 | A' | 1948 | 1774 | 19 | A' | 1754 | |||
5 | A' | 1766 | 1607 | 31 | A' | 1577 | |||
6 | A' | 1543 | 1405 | 15 | A' | 1390 | |||
7 | A' | 1360 | 1238 | -20 | A' | 1258 | |||
8 | A' | 1147 | 1044 | -1 | A' | 1046 | |||
9 | A' | 619 | 564 | -17 | A' | 581 | |||
10 | A" | 1177 | 1072 | 50 | A" | 1021 | |||
11 | A" | 663 | 604 | 1 | A" | 603 | |||
12 | A" | 203 | 185 | -104 | A" | 289 |
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.