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 | 3148 | 3028 | ||||||
2 | Ag | 1565 | 1505 | 17 | Ag | 1488 | |||
3 | Ag | 1258 | 1211 | -48 | Ag | 1259 | |||
4 | Au | 522i | 502i | -586 | Au | 84 | |||
5 | B1u | 3145 | 3026 | ||||||
6 | B1u | 1513 | 1455 | ||||||
7 | B2g | 1118 | 1075 | 174 | B3u | 901 | |||
8 | B2u | 3268 | 3143 | 2040 | B2g | 1103 | |||
9 | B2u | 889 | 856 | ||||||
10 | B3g | 3248 | 3124 | 2311 | B2u | 813 | |||
11 | B3g | 1267 | 1219 | -1760 | B1u | 2979 | |||
12 | B3u | 978 | 941 | -471 | 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.