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' | 3306 | 3101 | -36 | A' | 3137 | |||
2 | A' | 3173 | 2976 | 768 | A' | 2208 | |||
3 | A' | 2338 | 2193 | 572 | A' | 1621 | |||
4 | A' | 1746 | 1637 | 181 | A' | 1456 | |||
5 | A' | 1571 | 1474 | ||||||
6 | A' | 1275 | 1195 | -20 | A' | 1215 | |||
7 | A' | 921 | 863 | ||||||
8 | A' | 596 | 559 | ||||||
9 | A' | 241 | 226 | ||||||
10 | A" | 1143 | 1072 | -18 | A" | 1090 | |||
11 | A" | 789 | 740 | ||||||
12 | A" | 311 | 291 |
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.