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' | 3857 | 3690 | -45 | A' | 3735 | |||
2 | A' | 3763 | 3600 | -60 | A' | 3660 | |||
3 | A' | 3647 | 3489 | -112 | A' | 3601 | |||
4 | A' | 1745 | 1669 | 53 | A' | 1616 | |||
5 | A' | 1712 | 1638 | 39 | A' | 1599 | |||
6 | A' | 456 | 436 | 125 | A' | 311 | |||
7 | A' | 228 | 218 | 75 | A' | 143 | |||
8 | A' | 155 | 149 | 46 | A' | 103 | |||
9 | A" | 3883 | 3714 | -31 | A" | 3745 | |||
10 | A" | 695 | 665 | 142 | A" | 523 | |||
11 | A" | 178 | 171 | 63 | A" | 108 | |||
12 | A" | 76 | 73 | -15 | 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.