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 | 1743 | 1578 | -162 | A1 | 1740 | |||
2 | A1 | 1089 | 986 | 12 | A1 | 974 | |||
3 | A1 | 514 | 465 | 70 | A1 | 395 | |||
4 | A1 | 264 | 240 | ||||||
5 | A2 | 185 | 168 | -42 | A2 | 210 | |||
6 | B1 | 124 | 113 | -27 | B1 | 140 | |||
7 | B2 | 1673 | 1515 | -182 | B2 | 1697 | |||
8 | B2 | 850 | 770 | 65 | B2 | 705 | |||
9 | B2 | 713 | 646 | 266 | B2 | 380 |
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.