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 | 3055 | 3055 | ||||||
2 | Ag | 1499 | 1499 | 11 | Ag | 1488 | |||
3 | Ag | 1238 | 1238 | -20 | Ag | 1259 | |||
4 | Au | 650i | 650i | -734 | Au | 84 | |||
5 | B1u | 3054 | 3054 | ||||||
6 | B1u | 1423 | 1423 | ||||||
7 | B2g | 1084 | 1084 | 183 | B3u | 901 | |||
8 | B2u | 3176 | 3176 | 2073 | B2g | 1103 | |||
9 | B2u | 814 | 814 | ||||||
10 | B3g | 3159 | 3159 | 2346 | B2u | 813 | |||
11 | B3g | 1195 | 1195 | -1784 | B1u | 2979 | |||
12 | B3u | 937 | 937 | -474 | 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.