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 | A' | 3879 | 3727 | -8 | A' | 3735 | |||
2 | A' | 3793 | 3645 | -15 | A' | 3660 | |||
3 | A' | 3688 | 3543 | -58 | A' | 3601 | |||
4 | A' | 1695 | 1628 | 12 | A' | 1616 | |||
5 | A' | 1661 | 1596 | -3 | A' | 1599 | |||
6 | A' | 443 | 425 | 114 | A' | 311 | |||
7 | A' | 219 | 211 | 68 | A' | 143 | |||
8 | A' | 147 | 141 | 38 | A' | 103 | |||
9 | A" | 3901 | 3748 | 3 | A" | 3745 | |||
10 | A" | 671 | 645 | 122 | A" | 523 | |||
11 | A" | 174 | 167 | 59 | A" | 108 | |||
12 | A" | 36 | 35 | -53 | A" | 88 |
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.