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' | 3148 | 2966 | 9 | A' | 2957 | |||
2 | A' | 2296 | 2164 | -97 | A' | 2261 | |||
3 | A' | 1532 | 1444 | 11 | A' | 1433 | |||
4 | A' | 1362 | 1284 | 20 | A' | 1264 | |||
5 | A' | 1152 | 1085 | -13 | A' | 1098 | |||
6 | A' | 764 | 720 | 11 | A' | 709 | |||
7 | A' | 640 | 603 | -14 | A' | 617 | |||
8 | A' | 375 | 353 | -71 | A' | 424 | |||
9 | A' | 240 | 226 | -56 | A' | 282 | |||
10 | A' | 93 | 88 | -1 | A' | 89 | |||
11 | A" | 3210 | 3024 | 30 | A" | 2994 | |||
12 | A" | 1246 | 1174 | 2 | A" | 1172 | |||
13 | A" | 953 | 898 | -6 | A" | 904 | |||
14 | A" | 204 | 192 | -145 | A" | 337 | |||
15 | A" | 178 | 168 | -8 | 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.