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' | 3368 | 3368 | 411 | A' | 2957 | |||
2 | A' | 2500 | 2500 | 239 | A' | 2261 | |||
3 | A' | 1622 | 1622 | 189 | A' | 1433 | |||
4 | A' | 1391 | 1391 | 127 | A' | 1264 | |||
5 | A' | 1159 | 1159 | 61 | A' | 1098 | |||
6 | A' | 837 | 837 | 128 | A' | 709 | |||
7 | A' | 635 | 635 | 18 | A' | 617 | |||
8 | A' | 452 | 452 | 28 | A' | 424 | |||
9 | A' | 276 | 276 | -6 | A' | 282 | |||
10 | A' | 96 | 96 | 7 | A' | 89 | |||
11 | A" | 3479 | 3479 | 485 | A" | 2994 | |||
12 | A" | 1280 | 1280 | 108 | A" | 1172 | |||
13 | A" | 977 | 977 | 73 | A" | 904 | |||
14 | A" | 366 | 366 | 29 | A" | 337 | |||
15 | A" | 183 | 183 | 7 | A" | 176 |
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.