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 | 512 | 467 | -243 | A1 | 710 | |||
2 | A1 | 449 | 411 | -205 | A1 | 616 | |||
3 | A1 | 234 | 214 | -104 | A1 | 318 | |||
4 | B1 | 163 | 149 | -127 | B1 | 276 | B1 B2 switched | ||
5 | B2 | 459 | 419 | -185 | B2 | 604 | |||
6 | B2 | 170 | 155 | B2 | 181 +- 20 est. from thermo | ||||
7 | E | 552 | 505 | -86 | E | 591 | |||
8 | E | 253 | 231 | -93 | E | 324 | |||
9 | E | 123 | 112 | -77 | 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.