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 | 3142 | 3032 | ||||||
2 | Ag | 1541 | 1487 | -2 | Ag | 1488 | |||
3 | Ag | 1279 | 1234 | -25 | Ag | 1259 | |||
4 | Au | 483i | 466i | -550 | Au | 84 | |||
5 | B1u | 3137 | 3027 | ||||||
6 | B1u | 1436 | 1386 | ||||||
7 | B2g | 1099 | 1061 | 160 | B3u | 901 | |||
8 | B2u | 3276 | 3161 | 2058 | B2g | 1103 | |||
9 | B2u | 833 | 803 | ||||||
10 | B3g | 3260 | 3146 | 2333 | B2u | 813 | |||
11 | B3g | 1215 | 1173 | -1806 | B1u | 2979 | |||
12 | B3u | 965 | 931 | -481 | B1u | 1412 |
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.