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 | A1 | 582 | 582 | -128 | A1 | 710 | |||
2 | A1 | 547 | 547 | -69 | A1 | 616 | |||
3 | A1 | 266 | 266 | -52 | A1 | 318 | |||
4 | B1 | 219 | 219 | -57 | B1 | 276 | B1 B2 switched | ||
5 | B2 | 539 | 539 | -65 | B2 | 604 | |||
6 | B2 | 170 | 170 | B2 | 181 +- 20 est. from thermo | ||||
7 | E | 617 | 617 | 26 | E | 591 | |||
8 | E | 292 | 292 | -32 | E | 324 | |||
9 | E | 153 | 153 | -36 | E | 189 |
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.