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' | 3865 | 3614 | -121 | A' | 3735 | |||
2 | A' | 3760 | 3516 | -144 | A' | 3660 | |||
3 | A' | 3684 | 3445 | -156 | A' | 3601 | |||
4 | A' | 1736 | 1623 | 7 | A' | 1616 | |||
5 | A' | 1703 | 1593 | -6 | A' | 1599 | |||
6 | A' | 399 | 373 | 62 | A' | 311 | |||
7 | A' | 203 | 190 | 47 | A' | 143 | |||
8 | A' | 158 | 148 | 45 | A' | 103 | |||
9 | A" | 3907 | 3654 | -91 | A" | 3745 | |||
10 | A" | 719 | 673 | 150 | A" | 523 | |||
11 | A" | 157 | 147 | 39 | A" | 108 | |||
12 | A" | 128 | 120 | 32 | 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.