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 | 3089 | -48 | A' | 3137 | |||
2 | A' | 3111 | 2970 | 762 | A' | 2208 | |||
3 | A' | 2153 | 2056 | 435 | A' | 1621 | |||
4 | A' | 1663 | 1588 | 132 | A' | 1456 | |||
5 | A' | 1506 | 1438 | ||||||
6 | A' | 1239 | 1183 | -32 | A' | 1215 | |||
7 | A' | 925 | 883 | ||||||
8 | A' | 602 | 575 | ||||||
9 | A' | 236 | 225 | ||||||
10 | A" | 1069 | 1020 | -70 | A" | 1090 | |||
11 | A" | 767 | 732 | ||||||
12 | A" | 337 | 322 |
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.