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 | 1423 | 1403 | 20 | Ag | 1383 | |||
2 | Ag | 811 | 799 | -8 | Ag | 807 | |||
3 | Ag | 266 | 262 | -3 | Ag | 265 | |||
4 | Au | 94 | 92 | 10 | Au | 82 | |||
5 | B1u | 1285 | 1267 | 6 | B1u | 1261 | |||
6 | B1u | 724 | 714 | -41 | B1u | 755 | |||
7 | B2g | 623 | 614 | -43 | B2g | 657 | |||
8 | B2u | 1807 | 1782 | 25 | B2u | 1757 | |||
9 | B2u | 191 | 188 | -77 | B2u | 265 | |||
10 | B3g | 1784 | 1759 | 41 | B3g | 1718 | |||
11 | B3g | 460 | 454 | -26 | B3g | 480 | |||
12 | B3u | 389 | 383 | -42 | B3u | 425 | nu5 and nu8 switched from earlier work, such as 1983nou/che:1113 |
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.