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 | 2062 | 1865 | 125 | A1 | 1740 | |||
2 | A1 | 1228 | 1111 | 137 | A1 | 974 | |||
3 | A1 | 576 | 521 | 126 | A1 | 395 | |||
4 | A1 | 330 | 299 | ||||||
5 | A2 | 255 | 231 | 21 | A2 | 210 | |||
6 | B1 | 160 | 145 | 5 | B1 | 140 | |||
7 | B2 | 1997 | 1806 | 109 | B2 | 1697 | |||
8 | B2 | 938 | 848 | 144 | B2 | 705 | |||
9 | B2 | 759 | 686 | 306 | 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.