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 | 1476 | 1459 | 76 | Ag | 1383 | |||
2 | Ag | 846 | 837 | 30 | Ag | 807 | |||
3 | Ag | 313 | 310 | 45 | Ag | 265 | |||
4 | Au | 107 | 106 | 24 | Au | 82 | |||
5 | B1u | 1348 | 1333 | 72 | B1u | 1261 | |||
6 | B1u | 759 | 751 | -5 | B1u | 755 | |||
7 | B2g | 684 | 676 | 19 | B2g | 657 | |||
8 | B2u | 1909 | 1888 | 131 | B2u | 1757 | |||
9 | B2u | 218 | 215 | -50 | B2u | 265 | |||
10 | B3g | 1879 | 1859 | 141 | B3g | 1718 | |||
11 | B3g | 506 | 501 | 21 | B3g | 480 | |||
12 | B3u | 422 | 418 | -7 | 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.