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' | 3217 | 3217 | 80 | A' | 3137 | |||
2 | A' | 3092 | 3092 | 884 | A' | 2208 | |||
3 | A' | 2247 | 2247 | 626 | A' | 1621 | |||
4 | A' | 1663 | 1663 | 207 | A' | 1456 | |||
5 | A' | 1496 | 1496 | ||||||
6 | A' | 1231 | 1231 | 16 | A' | 1215 | |||
7 | A' | 930 | 930 | ||||||
8 | A' | 624 | 624 | ||||||
9 | A' | 248 | 248 | ||||||
10 | A" | 1081 | 1081 | -9 | A" | 1090 | |||
11 | A" | 766 | 766 | ||||||
12 | A" | 361 | 361 |
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.