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 | 3295 | 2994 | ||||||
2 | Ag | 1692 | 1537 | 49 | Ag | 1488 | |||
3 | Ag | 1366 | 1241 | -18 | Ag | 1259 | |||
4 | Au | 375 | 341 | 257 | Au | 84 | |||
5 | B1u | 3284 | 2984 | ||||||
6 | B1u | 1583 | 1438 | ||||||
7 | B2g | 1196 | 1087 | 186 | B3u | 901 | |||
8 | B2u | 3416 | 3104 | 2001 | B2g | 1103 | |||
9 | B2u | 900 | 818 | ||||||
10 | B3g | 3402 | 3091 | 2278 | B2u | 813 | |||
11 | B3g | 1331 | 1209 | -1769 | B1u | 2979 | |||
12 | B3u | 1079 | 980 | -432 | 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.