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 | 3095 | 3051 | ||||||
2 | Ag | 1521 | 1500 | 11 | Ag | 1488 | |||
3 | Ag | 1248 | 1230 | -29 | Ag | 1259 | |||
4 | Au | 590i | 581i | -666 | Au | 84 | |||
5 | B1u | 3093 | 3049 | ||||||
6 | B1u | 1439 | 1418 | ||||||
7 | B2g | 1080 | 1065 | 163 | B3u | 901 | |||
8 | B2u | 3215 | 3169 | 2066 | B2g | 1103 | |||
9 | B2u | 826 | 814 | ||||||
10 | B3g | 3199 | 3154 | 2341 | B2u | 813 | |||
11 | B3g | 1205 | 1188 | -1790 | B1u | 2979 | |||
12 | B3u | 940 | 926 | -485 | 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.