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 | 3151 | 3027 | ||||||
2 | Ag | 1565 | 1503 | 15 | Ag | 1488 | |||
3 | Ag | 1274 | 1224 | -35 | Ag | 1259 | |||
4 | Au | 466i | 447i | -531 | Au | 84 | |||
5 | B1u | 3147 | 3024 | ||||||
6 | B1u | 1477 | 1419 | ||||||
7 | B2g | 1117 | 1073 | 172 | B3u | 901 | |||
8 | B2u | 3274 | 3145 | 2042 | B2g | 1103 | |||
9 | B2u | 847 | 813 | ||||||
10 | B3g | 3259 | 3131 | 2318 | B2u | 813 | |||
11 | B3g | 1237 | 1189 | -1790 | B1u | 2979 | |||
12 | B3u | 980 | 941 | -470 | 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.