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 | 3206 | 3040 | ||||||
2 | Ag | 1595 | 1513 | 24 | Ag | 1488 | |||
3 | Ag | 1296 | 1229 | -30 | Ag | 1259 | |||
4 | Au | 344i | 327i | -411 | Au | 84 | |||
5 | B1u | 3201 | 3036 | ||||||
6 | B1u | 1507 | 1429 | ||||||
7 | B2g | 1137 | 1078 | 177 | B3u | 901 | |||
8 | B2u | 3327 | 3155 | 2052 | B2g | 1103 | |||
9 | B2u | 863 | 819 | ||||||
10 | B3g | 3313 | 3142 | 2329 | B2u | 813 | |||
11 | B3g | 1262 | 1197 | -1782 | B1u | 2979 | |||
12 | B3u | 1004 | 952 | -460 | 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.