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 | 3248 | 3055 | ||||||
2 | Ag | 1616 | 1520 | 31 | Ag | 1488 | |||
3 | Ag | 1309 | 1232 | -27 | Ag | 1259 | |||
4 | Au | 110i | 103i | -187 | Au | 84 | |||
5 | B1u | 3241 | 3049 | ||||||
6 | B1u | 1523 | 1433 | ||||||
7 | B2g | 1148 | 1080 | 179 | B3u | 901 | |||
8 | B2u | 3382 | 3181 | 2078 | B2g | 1103 | |||
9 | B2u | 870 | 819 | ||||||
10 | B3g | 3368 | 3168 | 2355 | B2u | 813 | |||
11 | B3g | 1275 | 1199 | -1780 | B1u | 2979 | |||
12 | B3u | 1026 | 965 | -446 | 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.