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 | 3291 | 2989 | ||||||
2 | Ag | 1692 | 1537 | 48 | Ag | 1488 | |||
3 | Ag | 1364 | 1239 | -20 | Ag | 1259 | |||
4 | Au | 388 | 352 | 268 | Au | 84 | |||
5 | B1u | 3281 | 2981 | ||||||
6 | B1u | 1589 | 1444 | ||||||
7 | B2g | 1204 | 1094 | 192 | B3u | 901 | |||
8 | B2u | 3410 | 3098 | 1995 | B2g | 1103 | |||
9 | B2u | 898 | 816 | ||||||
10 | B3g | 3394 | 3084 | 2271 | B2u | 813 | |||
11 | B3g | 1336 | 1214 | -1765 | B1u | 2979 | |||
12 | B3u | 1084 | 985 | -427 | 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.