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 | 1088 | 1050 | -155 | A1 | 1205 | |||
2 | A1 | 436 | 421 | -156 | A1 | 577 | |||
3 | A1 | 227 | 220 | -188 | A1 | 408 | |||
4 | A1 | 108 | 104 | -114 | A1 | 218 | |||
5 | A2 | 159 | 153 | -129 | A2 | 282 | |||
6 | B1 | 403 | 389 | -197 | B1 | 586 | |||
7 | B1 | 223 | 216 | -172 | B1 | 388 | |||
8 | B2 | 1248 | 1204 | -230 | B2 | 1434 | |||
9 | B2 | 219 | 211 | -151 | 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.