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 | 3479 | 3033 | -37 | A1 | 3070 | |||
2 | A1 | 2306 | 2010 | -142 | A1 | 2152 | |||
3 | A1 | 1575 | 1373 | -15 | A1 | 1388 | |||
4 | A1 | 1169 | 1019 | -99 | A1 | 1118 | |||
5 | B1 | 645 | 562 | -26 | B1 | 588 | |||
6 | B1 | 420 | 366 | -162 | B1 | 528 | |||
7 | B2 | 3640 | 3174 | 8 | B2 | 3166 | |||
8 | B2 | 1092 | 952 | -25 | B2 | 977 | |||
9 | B2 | 396 | 345 | -88 | B2 | 433 |
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.