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' | 3202 | 3078 | -59 | A' | 3137 | |||
2 | A' | 3083 | 2964 | 756 | A' | 2208 | |||
3 | A' | 2321 | 2231 | 610 | A' | 1621 | |||
4 | A' | 1720 | 1654 | 198 | A' | 1456 | |||
5 | A' | 1500 | 1442 | ||||||
6 | A' | 1220 | 1173 | -42 | A' | 1215 | |||
7 | A' | 969 | 932 | ||||||
8 | A' | 636 | 611 | ||||||
9 | A' | 253 | 243 | ||||||
10 | A" | 1090 | 1048 | -42 | A" | 1090 | |||
11 | A" | 786 | 755 | ||||||
12 | A" | 387 | 372 |
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.