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 | 3078 | 3058 | 33 | A | 3026 | |||
2 | A | 1290 | 1282 | -29 | A | 1311 | |||
3 | A | 1198 | 1191 | -14 | A | 1205 | |||
4 | A | 1055 | 1048 | -30 | A | 1078 | |||
5 | A | 622 | 618 | -169 | A | 788 | |||
6 | A | 615 | 611 | -53 | A | 664 | |||
7 | A | 367 | 364 | -63 | A | 427 | |||
8 | A | 277 | 275 | -40 | A | 315 | |||
9 | A | 206 | 205 | -21 | A | 226 |
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.