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 | 964 | 927 | -278 | A1 | 1205 | |||
2 | A1 | 442 | 425 | -152 | A1 | 577 | |||
3 | A1 | 274 | 264 | -144 | A1 | 408 | |||
4 | A1 | 121 | 116 | -102 | A1 | 218 | |||
5 | A2 | 163 | 157 | -125 | A2 | 282 | |||
6 | B1 | 419 | 403 | -183 | B1 | 586 | |||
7 | B1 | 243 | 234 | -154 | B1 | 388 | |||
8 | B2 | 1149 | 1105 | -329 | B2 | 1434 | |||
9 | B2 | 222 | 214 | -148 | B2 | 362 |
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.