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' | 3874 | 3759 | 24 | A' | 3735 | |||
2 | A' | 3789 | 3677 | 17 | A' | 3660 | |||
3 | A' | 3672 | 3563 | -38 | A' | 3601 | |||
4 | A' | 1637 | 1589 | -27 | A' | 1616 | |||
5 | A' | 1617 | 1569 | -30 | A' | 1599 | |||
6 | A' | 359 | 348 | 37 | A' | 311 | |||
7 | A' | 183 | 178 | 35 | A' | 143 | |||
8 | A' | 154 | 150 | 47 | A' | 103 | |||
9 | A" | 3896 | 3780 | 35 | A" | 3745 | |||
10 | A" | 634 | 615 | 92 | A" | 523 | |||
11 | A" | 157 | 153 | 45 | A" | 108 | |||
12 | A" | 131 | 127 | 39 | 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.