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' | 3923 | 3737 | 2 | A' | 3735 | |||
2 | A' | 3842 | 3660 | 0 | A' | 3660 | |||
3 | A' | 3748 | 3570 | -31 | A' | 3601 | |||
4 | A' | 1698 | 1617 | 1 | A' | 1616 | |||
5 | A' | 1661 | 1583 | -16 | A' | 1599 | |||
6 | A' | 426 | 406 | 95 | A' | 311 | |||
7 | A' | 216 | 205 | 62 | A' | 143 | |||
8 | A' | 152 | 145 | 42 | A' | 103 | |||
9 | A" | 3944 | 3757 | 12 | A" | 3745 | |||
10 | A" | 682 | 650 | 127 | A" | 523 | |||
11 | A" | 182 | 173 | 65 | A" | 108 | |||
12 | A" | 63 | 60 | -28 | 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.