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' | 3275 | 3275 | 138 | A' | 3137 | |||
2 | A' | 3132 | 3132 | 924 | A' | 2208 | |||
3 | A' | 2244 | 2244 | 623 | A' | 1621 | |||
4 | A' | 1688 | 1688 | 232 | A' | 1456 | |||
5 | A' | 1526 | 1526 | ||||||
6 | A' | 1226 | 1226 | 11 | A' | 1215 | |||
7 | A' | 910 | 910 | ||||||
8 | A' | 595 | 595 | ||||||
9 | A' | 247 | 247 | ||||||
10 | A" | 1139 | 1139 | 49 | A" | 1090 | |||
11 | A" | 779 | 779 | ||||||
12 | A" | 363 | 363 |
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.