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' | 3310 | 3095 | -42 | A' | 3137 | |||
2 | A' | 3178 | 2972 | 764 | A' | 2208 | |||
3 | A' | 2353 | 2200 | 579 | A' | 1621 | |||
4 | A' | 1754 | 1640 | 184 | A' | 1456 | |||
5 | A' | 1574 | 1472 | ||||||
6 | A' | 1277 | 1194 | -21 | A' | 1215 | |||
7 | A' | 924 | 864 | ||||||
8 | A' | 598 | 559 | ||||||
9 | A' | 241 | 225 | ||||||
10 | A" | 1144 | 1070 | -20 | A" | 1090 | |||
11 | A" | 792 | 741 | ||||||
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.