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' | 3128 | 3128 | 171 | A' | 2957 | |||
2 | A' | 2392 | 2392 | 131 | A' | 2261 | |||
3 | A' | 1450 | 1450 | 17 | A' | 1433 | |||
4 | A' | 1287 | 1287 | 23 | A' | 1264 | |||
5 | A' | 1133 | 1133 | 35 | A' | 1098 | |||
6 | A' | 736 | 736 | 27 | A' | 709 | |||
7 | A' | 627 | 627 | 10 | A' | 617 | |||
8 | A' | 407 | 407 | -17 | A' | 424 | |||
9 | A' | 272 | 272 | -10 | A' | 282 | |||
10 | A' | 67 | 67 | -22 | A' | 89 | |||
11 | A" | 3188 | 3188 | 194 | A" | 2994 | |||
12 | A" | 1188 | 1188 | 16 | A" | 1172 | |||
13 | A" | 907 | 907 | 3 | A" | 904 | |||
14 | A" | 328 | 328 | -9 | A" | 337 | |||
15 | A" | 174 | 174 | -2 | 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.