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 | 1358 | 1300 | -83 | Ag | 1383 | |||
2 | Ag | 799 | 765 | -42 | Ag | 807 | |||
3 | Ag | 302 | 289 | 24 | Ag | 265 | |||
4 | Au | 93 | 90 | 8 | Au | 82 | |||
5 | B1u | 1246 | 1194 | -67 | B1u | 1261 | |||
6 | B1u | 737 | 706 | -50 | B1u | 755 | |||
7 | B2g | 635 | 609 | -48 | B2g | 657 | |||
8 | B2u | 1729 | 1656 | -100 | B2u | 1757 | |||
9 | B2u | 216 | 207 | -58 | B2u | 265 | |||
10 | B3g | 1700 | 1628 | -90 | B3g | 1718 | |||
11 | B3g | 468 | 448 | -32 | B3g | 480 | |||
12 | B3u | 421 | 403 | -22 | 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.