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' | 3896 | 3745 | 10 | A' | 3735 | |||
2 | A' | 3820 | 3672 | 12 | A' | 3660 | |||
3 | A' | 3729 | 3584 | -17 | A' | 3601 | |||
4 | A' | 1692 | 1626 | 10 | A' | 1616 | |||
5 | A' | 1658 | 1593 | -6 | A' | 1599 | |||
6 | A' | 398 | 382 | 71 | A' | 311 | |||
7 | A' | 199 | 191 | 48 | A' | 143 | |||
8 | A' | 146 | 140 | 37 | A' | 103 | |||
9 | A" | 3921 | 3769 | 24 | A" | 3745 | |||
10 | A" | 664 | 638 | 115 | A" | 523 | |||
11 | A" | 177 | 170 | 62 | A" | 108 | |||
12 | A" | 69 | 66 | -22 | 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.