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 | 3262 | 3097 | 24 | A1 | 3073 | |||
2 | A1 | 2387 | 2266 | 165 | A1 | 2101 | |||
3 | A1 | 1451 | 1378 | -37 | A1 | 1415 | |||
4 | A1 | 1177 | 1117 | -58 | A1 | 1175 | |||
5 | B1 | 585 | 555 | -10 | B1 | 565 | B1 and B2 switched | ||
6 | B1 | 246 | 234 | -172 | B1 | 406 | B1 and B2 switched | ||
7 | B2 | 3390 | 3218 | 68 | B2 | 3150 | B1 and B2 switched | ||
8 | B2 | 1126 | 1069 | -41 | B2 | 1110 | B1 and B2 switched | ||
9 | B2 | 452 | 429 | 9 | 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.