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 | 1341 | 1328 | -92 | A1g | 1420 | |||
2 | A1g | 771 | 764 | -45 | A1g | 809 | |||
3 | A1g | 332 | 329 | -20 | A1g | 349 | |||
4 | A1u | 50 | 50 | -18 | A1u | 68 | |||
5 | A2u | 1069 | 1059 | -58 | A2u | 1117 | |||
6 | A2u | 681 | 675 | -39 | A2u | 714 | |||
7 | Eg | 1165 | 1154 | -83 | Eg | 1237 | |||
8 | Eg | 586 | 581 | -39 | Eg | 620 | |||
9 | Eg | 360 | 356 | -24 | Eg | 380 | |||
10 | Eu | 1181 | 1171 | -80 | Eu | 1251 | |||
11 | Eu | 497 | 493 | -30 | Eu | 523 | |||
12 | Eu | 203 | 201 | -15 | 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.