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 | Ag | 1858 | 1827 | -45 | Ag | 1872 | |||
2 | Ag | 776 | 763 | -15 | Ag | 778 | |||
3 | Ag | 379 | 373 | -21 | Ag | 394 | |||
4 | Au | 186 | 183 | -7 | Au | 190 | |||
5 | B1u | 1170 | 1151 | -35 | B1u | 1186 | |||
6 | B1u | 529 | 520 | -38 | B1u | 558 | |||
7 | B2g | 420 | 413 | -95 | B2g | 508 | |||
8 | B2u | 1324 | 1302 | -35 | B2u | 1337 | |||
9 | B2u | 194 | 191 | -27 | B2u | 218 | |||
10 | B3g | 1325 | 1303 | -37 | B3g | 1340 | |||
11 | B3g | 526 | 517 | -34 | B3g | 551 | |||
12 | B3u | 400 | 393 | -13 | B3u | 406 |
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.