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 | 1080 | 1071 | -134 | A1 | 1205 | |||
2 | A1 | 494 | 490 | -87 | A1 | 577 | |||
3 | A1 | 322 | 319 | -89 | A1 | 408 | |||
4 | A1 | 172 | 170 | -48 | A1 | 218 | |||
5 | A2 | 233 | 232 | -50 | A2 | 282 | |||
6 | B1 | 501 | 497 | -89 | B1 | 586 | |||
7 | B1 | 306 | 303 | -85 | B1 | 388 | |||
8 | B2 | 1311 | 1301 | -133 | B2 | 1434 | |||
9 | B2 | 309 | 307 | -55 | 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.