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' | 3235 | 3072 | -65 | A' | 3137 | |||
2 | A' | 3108 | 2952 | 744 | A' | 2208 | |||
3 | A' | 2303 | 2187 | 566 | A' | 1621 | |||
4 | A' | 1701 | 1616 | 160 | A' | 1456 | |||
5 | A' | 1552 | 1473 | ||||||
6 | A' | 1236 | 1174 | -41 | A' | 1215 | |||
7 | A' | 933 | 886 | ||||||
8 | A' | 619 | 587 | ||||||
9 | A' | 261 | 247 | ||||||
10 | A" | 1120 | 1064 | -26 | A" | 1090 | |||
11 | A" | 804 | 764 | ||||||
12 | A" | 412 | 391 |
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.