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' | 3633 | 3444 | -291 | A' | 3735 | |||
2 | A' | 3521 | 3338 | -322 | A' | 3660 | |||
3 | A' | 3442 | 3263 | -338 | A' | 3601 | |||
4 | A' | 1788 | 1695 | 79 | A' | 1616 | |||
5 | A' | 1720 | 1630 | 31 | A' | 1599 | |||
6 | A' | 531 | 503 | 192 | A' | 311 | |||
7 | A' | 280 | 266 | 123 | A' | 143 | |||
8 | A' | 217 | 206 | 103 | A' | 103 | |||
9 | A" | 3668 | 3478 | -267 | A" | 3745 | |||
10 | A" | 850 | 806 | 283 | A" | 523 | |||
11 | A" | 225 | 213 | 105 | A" | 108 | |||
12 | A" | 138 | 131 | 43 | 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.