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 | 1839 | 1604 | -268 | Ag | 1872 | |||
2 | Ag | 793 | 691 | -87 | Ag | 778 | |||
3 | Ag | 359 | 313 | -81 | Ag | 394 | |||
4 | Au | 193 | 168 | -22 | Au | 190 | |||
5 | B1u | 1250 | 1090 | -96 | B1u | 1186 | |||
6 | B1u | 507 | 442 | -116 | B1u | 558 | |||
7 | B2g | 425 | 371 | -137 | B2g | 508 | |||
8 | B2u | 1462 | 1275 | -62 | B2u | 1337 | |||
9 | B2u | 175 | 153 | -65 | B2u | 218 | |||
10 | B3g | 1536 | 1339 | -1 | B3g | 1340 | |||
11 | B3g | 543 | 473 | -78 | B3g | 551 | |||
12 | B3u | 402 | 351 | -55 | 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.