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 | 3235 | 98 | A' | 3137 | |||
2 | A' | 3110 | 3110 | 902 | A' | 2208 | |||
3 | A' | 2197 | 2197 | 576 | A' | 1621 | |||
4 | A' | 1661 | 1661 | 205 | A' | 1456 | |||
5 | A' | 1544 | 1544 | ||||||
6 | A' | 1243 | 1243 | 28 | A' | 1215 | |||
7 | A' | 889 | 889 | ||||||
8 | A' | 611 | 611 | ||||||
9 | A' | 260 | 260 | ||||||
10 | A" | 1116 | 1116 | 26 | A" | 1090 | |||
11 | A" | 797 | 797 | ||||||
12 | A" | 400 | 400 |
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.