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 | A1g | 1005 | 955 | -20 | A1g | 975 | |||
2 | A1g | 450 | 428 | -3 | A1g | 431 | |||
3 | A1g | 238 | 226 | 56 | A1g | 170 | |||
4 | A1u | 96 | 91 | 30 | A1u | 61 | |||
5 | A2u | 708 | 673 | -2 | A2u | 675 | |||
6 | A2u | 398 | 378 | 6 | A2u | 372 | |||
7 | Eg | 906 | 861 | 2 | Eg | 859 | |||
8 | Eg | 360 | 342 | 2 | Eg | 340 | |||
9 | Eg | 239 | 227 | 4 | Eg | 223 | |||
10 | Eu | 824 | 783 | 5 | Eu | 778 | |||
11 | Eu | 299 | 284 | 13 | Eu | 271 | |||
12 | Eu | 177 | 169 | -0 | Eu | 169 |
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.