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 | 3136 | 3000 | ||||||
2 | Ag | 1578 | 1509 | 21 | Ag | 1488 | |||
3 | Ag | 1256 | 1201 | -58 | Ag | 1259 | |||
4 | Au | 209i | 200i | -284 | Au | 84 | |||
5 | B1u | 3128 | 2992 | ||||||
6 | B1u | 1526 | 1460 | ||||||
7 | B2g | 1123 | 1075 | 173 | B3u | 901 | |||
8 | B2u | 3251 | 3110 | 2007 | B2g | 1103 | |||
9 | B2u | 901 | 862 | ||||||
10 | B3g | 3233 | 3092 | 2279 | B2u | 813 | |||
11 | B3g | 1275 | 1220 | -1759 | B1u | 2979 | |||
12 | B3u | 997 | 954 | -458 | 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.