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 | 1356 | 1328 | -55 | Ag | 1383 | |||
2 | Ag | 794 | 778 | -29 | Ag | 807 | |||
3 | Ag | 309 | 303 | 38 | Ag | 265 | |||
4 | Au | 101 | 99 | 17 | Au | 82 | |||
5 | B1u | 1245 | 1220 | -41 | B1u | 1261 | |||
6 | B1u | 729 | 715 | -41 | B1u | 755 | |||
7 | B2g | 617 | 604 | -53 | B2g | 657 | |||
8 | B2u | 1751 | 1716 | -41 | B2u | 1757 | |||
9 | B2u | 205 | 201 | -64 | B2u | 265 | |||
10 | B3g | 1720 | 1685 | -33 | B3g | 1718 | |||
11 | B3g | 466 | 456 | -24 | B3g | 480 | |||
12 | B3u | 403 | 395 | -30 | 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.