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 | 3203 | 3092 | 19 | A1 | 3073 | |||
2 | A1 | 2286 | 2207 | 106 | A1 | 2101 | |||
3 | A1 | 1438 | 1389 | -26 | A1 | 1415 | |||
4 | A1 | 1061 | 1024 | -151 | A1 | 1175 | |||
5 | B1 | 505 | 488 | -77 | B1 | 565 | B1 and B2 switched | ||
6 | B1 | 52 | 50 | -356 | B1 | 406 | B1 and B2 switched | ||
7 | B2 | 3370 | 3253 | 103 | B2 | 3150 | B1 and B2 switched | ||
8 | B2 | 1137 | 1097 | -13 | B2 | 1110 | B1 and B2 switched | ||
9 | B2 | 434 | 419 | -1 | 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.