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 | 3326 | 2842 | ||||||
2 | Ag | 1706 | 1458 | -31 | Ag | 1488 | |||
3 | Ag | 1375 | 1175 | -84 | Ag | 1259 | |||
4 | Au | 466 | 398 | 314 | Au | 84 | |||
5 | B1u | 3315 | 2833 | ||||||
6 | B1u | 1594 | 1362 | ||||||
7 | B2g | 1230 | 1051 | 150 | B3u | 901 | |||
8 | B2u | 3449 | 2947 | 1844 | B2g | 1103 | |||
9 | B2u | 910 | 778 | ||||||
10 | B3g | 3435 | 2935 | 2122 | B2u | 813 | |||
11 | B3g | 1345 | 1149 | -1829 | B1u | 2979 | |||
12 | B3u | 1107 | 946 | -466 | 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.