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' | 3855 | 3658 | -77 | A' | 3735 | |||
2 | A' | 3748 | 3556 | -104 | A' | 3660 | |||
3 | A' | 3677 | 3489 | -112 | A' | 3601 | |||
4 | A' | 1758 | 1667 | 51 | A' | 1616 | |||
5 | A' | 1727 | 1638 | 39 | A' | 1599 | |||
6 | A' | 455 | 431 | 120 | A' | 311 | |||
7 | A' | 229 | 217 | 74 | A' | 143 | |||
8 | A' | 137 | 130 | 27 | A' | 103 | |||
9 | A" | 3870 | 3671 | -74 | A" | 3745 | |||
10 | A" | 682 | 647 | 124 | A" | 523 | |||
11 | A" | 169 | 160 | 52 | A" | 108 | |||
12 | A" | 43 | 41 | -47 | 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.