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' | 3915 | 3770 | 35 | A' | 3735 | |||
2 | A' | 3838 | 3696 | 36 | A' | 3660 | |||
3 | A' | 3724 | 3586 | -15 | A' | 3601 | |||
4 | A' | 1662 | 1600 | -16 | A' | 1616 | |||
5 | A' | 1632 | 1572 | -27 | A' | 1599 | |||
6 | A' | 409 | 394 | 83 | A' | 311 | |||
7 | A' | 196 | 188 | 45 | A' | 143 | |||
8 | A' | 146 | 141 | 38 | A' | 103 | |||
9 | A" | 3938 | 3793 | 48 | A" | 3745 | |||
10 | A" | 668 | 643 | 120 | A" | 523 | |||
11 | A" | 175 | 169 | 61 | A" | 108 | |||
12 | A" | 69 | 67 | -21 | 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.