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' | 3141 | 2992 | 35 | A' | 2957 | |||
2 | A' | 2279 | 2172 | -89 | A' | 2261 | |||
3 | A' | 1492 | 1421 | -12 | A' | 1433 | |||
4 | A' | 1348 | 1284 | 20 | A' | 1264 | |||
5 | A' | 1136 | 1082 | -16 | A' | 1098 | |||
6 | A' | 749 | 713 | 4 | A' | 709 | |||
7 | A' | 630 | 600 | -17 | A' | 617 | |||
8 | A' | 371 | 353 | -71 | A' | 424 | |||
9 | A' | 244 | 233 | -49 | A' | 282 | |||
10 | A' | 84 | 80 | -9 | A' | 89 | |||
11 | A" | 3204 | 3052 | 58 | A" | 2994 | |||
12 | A" | 1220 | 1162 | -10 | A" | 1172 | |||
13 | A" | 938 | 894 | -10 | A" | 904 | |||
14 | A" | 193 | 184 | -153 | A" | 337 | |||
15 | A" | 87 | 83 | -93 | 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.