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 | 3334 | 3046 | -27 | A1 | 3073 | |||
2 | A1 | 2134 | 1949 | -152 | A1 | 2101 | |||
3 | A1 | 1477 | 1349 | -66 | A1 | 1415 | |||
4 | A1 | 1170 | 1069 | -106 | A1 | 1175 | |||
5 | B1 | 507 | 463 | -102 | B1 | 565 | B1 and B2 switched | ||
6 | B1 | 343 | 314 | -92 | B1 | 406 | B1 and B2 switched | ||
7 | B2 | 3512 | 3209 | 59 | B2 | 3150 | B1 and B2 switched | ||
8 | B2 | 1105 | 1010 | -100 | B2 | 1110 | B1 and B2 switched | ||
9 | B2 | 347 | 317 | -103 | B2 | 420 | B1 and B2 switched |
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.