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 | 1365 | 1246 | -137 | Ag | 1383 | |||
2 | Ag | 840 | 766 | -41 | Ag | 807 | |||
3 | Ag | 435 | 397 | 132 | Ag | 265 | |||
4 | Au | 43 | 39 | -43 | Au | 82 | |||
5 | B1u | 1384 | 1263 | 2 | B1u | 1261 | |||
6 | B1u | 795 | 726 | -30 | B1u | 755 | |||
7 | B2g | 729 | 665 | 8 | B2g | 657 | |||
8 | B2u | 1687 | 1539 | -218 | B2u | 1757 | |||
9 | B2u | 342 | 312 | 47 | B2u | 265 | |||
10 | B3g | 1693 | 1545 | -173 | B3g | 1718 | |||
11 | B3g | 570 | 520 | 40 | B3g | 480 | |||
12 | B3u | 517 | 472 | 47 | 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.