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 | 1364 | 1345 | -75 | A1g | 1420 | |||
2 | A1g | 776 | 765 | -44 | A1g | 809 | |||
3 | A1g | 333 | 328 | -21 | A1g | 349 | |||
4 | A1u | 43 | 43 | -25 | A1u | 68 | |||
5 | A2u | 1089 | 1073 | -44 | A2u | 1117 | |||
6 | A2u | 677 | 667 | -47 | A2u | 714 | |||
7 | Eg | 1208 | 1191 | -46 | Eg | 1237 | |||
8 | Eg | 588 | 580 | -40 | Eg | 620 | |||
9 | Eg | 356 | 351 | -29 | Eg | 380 | |||
10 | Eu | 1221 | 1203 | -47 | Eu | 1251 | |||
11 | Eu | 492 | 485 | -38 | Eu | 523 | |||
12 | Eu | 198 | 195 | -21 | Eu | 216 |
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.