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 | 3246 | 3082 | 9 | A1 | 3073 | |||
2 | A1 | 2372 | 2252 | 151 | A1 | 2101 | |||
3 | A1 | 1437 | 1365 | -50 | A1 | 1415 | |||
4 | A1 | 1164 | 1105 | -70 | A1 | 1175 | |||
5 | B1 | 575 | 546 | -19 | B1 | 565 | B1 and B2 switched | ||
6 | B1 | 115 | 109 | -297 | B1 | 406 | B1 and B2 switched | ||
7 | B2 | 3389 | 3218 | 68 | B2 | 3150 | B1 and B2 switched | ||
8 | B2 | 1118 | 1061 | -49 | B2 | 1110 | B1 and B2 switched | ||
9 | B2 | 448 | 425 | 5 | 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.