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 | 3489 | 3307 | -27 | A1 | 3334 | |||
2 | A1 | 3086 | 2925 | 7 | A1 | 2918 | |||
3 | A1 | 2143 | 2032 | -92 | A1 | 2124 | |||
4 | A1 | 1501 | 1423 | 41 | A1 | 1382 | |||
5 | A1 | 899 | 852 | -79 | A1 | 931 | |||
6 | E | 3152 | 2988 | -20 | E | 3008 | |||
7 | E | 1589 | 1506 | 54 | E | 1452 | |||
8 | E | 1122 | 1064 | 11 | E | 1053 | |||
9 | E | 597 | 566 | -67 | E | 633 | |||
10 | E | 250 | 237 | -91 | E | 328 |
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.