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' | 3315 | 3164 | -393 | A' | 3557 | |||
2 | A' | 1096 | 1046 | -261 | A' | 1307 | |||
3 | A' | 952 | 909 | -271 | A' | 1180 | |||
4 | A' | 819 | 782 | -256 | A' | 1038 | |||
5 | A' | 523 | 499 | -212 | A' | 711 | |||
6 | A' | 406 | 388 | -181 | A' | 569 | |||
7 | A' | 354 | 338 | -210 | A' | 548 | |||
8 | A' | 248 | 237 | -168 | A' | 405 | |||
9 | A" | 960 | 917 | -325 | A" | 1242 | |||
10 | A" | 413 | 394 | -182 | A" | 576 | |||
11 | A" | 273 | 261 | -147 | A" | 408 | |||
12 | A" | 215i | 205i | -396 | A" | 191 |
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.