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' | 3124 | 2976 | 19 | A' | 2957 | |||
2 | A' | 2229 | 2124 | -137 | A' | 2261 | |||
3 | A' | 1511 | 1439 | 6 | A' | 1433 | |||
4 | A' | 1339 | 1276 | 12 | A' | 1264 | |||
5 | A' | 1124 | 1071 | -27 | A' | 1098 | |||
6 | A' | 755 | 719 | 10 | A' | 709 | |||
7 | A' | 626 | 597 | -20 | A' | 617 | |||
8 | A' | 397 | 378 | -46 | A' | 424 | |||
9 | A' | 259 | 247 | -35 | A' | 282 | |||
10 | A' | 96 | 92 | 3 | A' | 89 | |||
11 | A" | 3195 | 3045 | 51 | A" | 2994 | |||
12 | A" | 1211 | 1153 | -19 | A" | 1172 | |||
13 | A" | 943 | 898 | -6 | A" | 904 | |||
14 | A" | 182 | 174 | -163 | A" | 337 | |||
15 | A" | 141 | 135 | -41 | 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.