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 | 1467 | 1443 | 60 | Ag | 1383 | |||
2 | Ag | 852 | 838 | 31 | Ag | 807 | |||
3 | Ag | 309 | 304 | 39 | Ag | 265 | |||
4 | Au | 102 | 101 | 19 | Au | 82 | |||
5 | B1u | 1335 | 1314 | 53 | B1u | 1261 | |||
6 | B1u | 768 | 755 | -0 | B1u | 755 | |||
7 | B2g | 673 | 662 | 5 | B2g | 657 | |||
8 | B2u | 1890 | 1859 | 102 | B2u | 1757 | |||
9 | B2u | 220 | 216 | -49 | B2u | 265 | |||
10 | B3g | 1858 | 1827 | 109 | B3g | 1718 | |||
11 | B3g | 503 | 495 | 15 | B3g | 480 | |||
12 | B3u | 423 | 416 | -9 | 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.