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' | 3116 | 3018 | 61 | A' | 2957 | |||
2 | A' | 2324 | 2251 | -10 | A' | 2261 | |||
3 | A' | 1477 | 1431 | -2 | A' | 1433 | |||
4 | A' | 1279 | 1238 | -26 | A' | 1264 | |||
5 | A' | 1099 | 1065 | -33 | A' | 1098 | |||
6 | A' | 629 | 609 | -100 | A' | 709 | |||
7 | A' | 578 | 560 | -57 | A' | 617 | |||
8 | A' | 355 | 344 | -80 | A' | 424 | |||
9 | A' | 235 | 228 | -54 | A' | 282 | |||
10 | A' | 83 | 80 | -9 | A' | 89 | |||
11 | A" | 3195 | 3094 | 100 | A" | 2994 | |||
12 | A" | 1166 | 1129 | -43 | A" | 1172 | |||
13 | A" | 908 | 879 | -25 | A" | 904 | |||
14 | A" | 207 | 201 | -136 | A" | 337 | |||
15 | A" | 166 | 161 | -15 | 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.