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 | 3168 | 3035 | ||||||
2 | Ag | 1573 | 1507 | 18 | Ag | 1488 | |||
3 | Ag | 1278 | 1224 | -34 | Ag | 1259 | |||
4 | Au | 436i | 417i | -502 | Au | 84 | |||
5 | B1u | 3165 | 3032 | ||||||
6 | B1u | 1487 | 1424 | ||||||
7 | B2g | 1118 | 1071 | 169 | B3u | 901 | |||
8 | B2u | 3287 | 3149 | 2046 | B2g | 1103 | |||
9 | B2u | 851 | 815 | ||||||
10 | B3g | 3272 | 3135 | 2322 | B2u | 813 | |||
11 | B3g | 1244 | 1192 | -1787 | B1u | 2979 | |||
12 | B3u | 981 | 940 | -472 | 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.