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 | 1345 | 1204 | -179 | Ag | 1383 | |||
2 | Ag | 742 | 665 | -142 | Ag | 807 | |||
3 | Ag | 246 | 220 | -45 | Ag | 265 | |||
4 | Au | 76 | 68 | -14 | Au | 82 | |||
5 | B1u | 1277 | 1143 | -118 | B1u | 1261 | |||
6 | B1u | 615 | 551 | -205 | B1u | 755 | |||
7 | B2g | 486 | 435 | -222 | B2g | 657 | |||
8 | B2u | 1742 | 1560 | -197 | B2u | 1757 | |||
9 | B2u | 26 | 23 | -242 | B2u | 265 | |||
10 | B3g | 1760 | 1576 | -142 | B3g | 1718 | |||
11 | B3g | 396 | 355 | -125 | B3g | 480 | |||
12 | B3u | 286 | 256 | -169 | 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.