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 | 3315 | 2853 | ||||||
2 | Ag | 1682 | 1448 | -41 | Ag | 1488 | |||
3 | Ag | 1367 | 1177 | -82 | Ag | 1259 | |||
4 | Au | 460 | 396 | 312 | Au | 84 | |||
5 | B1u | 3303 | 2843 | ||||||
6 | B1u | 1561 | 1344 | ||||||
7 | B2g | 1200 | 1033 | 132 | B3u | 901 | |||
8 | B2u | 3445 | 2965 | 1862 | B2g | 1103 | |||
9 | B2u | 893 | 769 | ||||||
10 | B3g | 3430 | 2953 | 2140 | B2u | 813 | |||
11 | B3g | 1320 | 1136 | -1843 | B1u | 2979 | |||
12 | B3u | 1084 | 933 | -479 | 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.