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 | 1163 | 1156 | -227 | Ag | 1383 | |||
2 | Ag | 739 | 735 | -72 | Ag | 807 | |||
3 | Ag | 270 | 268 | 3 | Ag | 265 | |||
4 | Au | 97 | 96 | 14 | Au | 82 | |||
5 | B1u | 1018 | 1012 | -249 | B1u | 1261 | |||
6 | B1u | 649 | 646 | -110 | B1u | 755 | |||
7 | B2g | 545 | 542 | -115 | B2g | 657 | |||
8 | B2u | 1405 | 1397 | -360 | B2u | 1757 | |||
9 | B2u | 144 | 143 | -122 | B2u | 265 | |||
10 | B3g | 1395 | 1387 | -331 | B3g | 1718 | |||
11 | B3g | 409 | 407 | -73 | B3g | 480 | |||
12 | B3u | 344 | 342 | -83 | 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.