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 | 1409 | 1392 | 9 | Ag | 1383 | |||
2 | Ag | 822 | 812 | 5 | Ag | 807 | |||
3 | Ag | 264 | 261 | -4 | Ag | 265 | |||
4 | Au | 86 | 85 | 3 | Au | 82 | |||
5 | B1u | 1265 | 1249 | -12 | B1u | 1261 | |||
6 | B1u | 730 | 721 | -34 | B1u | 755 | |||
7 | B2g | 638 | 631 | -26 | B2g | 657 | |||
8 | B2u | 1773 | 1752 | -5 | B2u | 1757 | |||
9 | B2u | 192 | 190 | -75 | B2u | 265 | |||
10 | B3g | 1745 | 1724 | 6 | B3g | 1718 | |||
11 | B3g | 456 | 451 | -29 | B3g | 480 | |||
12 | B3u | 399 | 394 | -31 | 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.