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' | 3931 | 3779 | 44 | A' | 3735 | |||
2 | A' | 3848 | 3700 | 40 | A' | 3660 | |||
3 | A' | 3716 | 3573 | -28 | A' | 3601 | |||
4 | A' | 1654 | 1590 | -26 | A' | 1616 | |||
5 | A' | 1634 | 1571 | -28 | A' | 1599 | |||
6 | A' | 376 | 361 | 50 | A' | 311 | |||
7 | A' | 193 | 186 | 43 | A' | 143 | |||
8 | A' | 161 | 155 | 52 | A' | 103 | |||
9 | A" | 3950 | 3798 | 53 | A" | 3745 | |||
10 | A" | 645 | 620 | 97 | A" | 523 | |||
11 | A" | 159 | 153 | 45 | A" | 108 | |||
12 | A" | 134 | 129 | 41 | 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.