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 | 1336 | 1285 | -98 | Ag | 1383 | |||
2 | Ag | 789 | 759 | -48 | Ag | 807 | |||
3 | Ag | 292 | 281 | 16 | Ag | 265 | |||
4 | Au | 93 | 89 | 7 | Au | 82 | |||
5 | B1u | 1222 | 1176 | -85 | B1u | 1261 | |||
6 | B1u | 725 | 697 | -58 | B1u | 755 | |||
7 | B2g | 617 | 594 | -63 | B2g | 657 | |||
8 | B2u | 1685 | 1621 | -135 | B2u | 1757 | |||
9 | B2u | 207 | 200 | -65 | B2u | 265 | |||
10 | B3g | 1658 | 1595 | -123 | B3g | 1718 | |||
11 | B3g | 455 | 438 | -42 | B3g | 480 | |||
12 | B3u | 408 | 393 | -32 | 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.