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 | 2861 | 2728 | -115 | Ag | 2843 | |||
2 | Ag | 1659 | 1582 | -163 | Ag | 1745 | |||
3 | Ag | 1350 | 1287 | -51 | Ag | 1338 | |||
4 | Ag | 982 | 936 | -129 | Ag | 1065 | |||
5 | Ag | 527 | 502 | -49 | Ag | 551 | |||
6 | Au | 833 | 794 | -7 | Au | 801 | |||
7 | Au | 195 | 186 | 59 | Au | 127 | |||
8 | Bg | 1076 | 1026 | -22 | Bg | 1048 | |||
9 | Bu | 2858 | 2725 | -110 | Bu | 2835 | |||
10 | Bu | 1658 | 1581 | -151 | Bu | 1732 | |||
11 | Bu | 1305 | 1244 | -68 | Bu | 1312 | |||
12 | Bu | 297 | 283 | -56 | Bu | 339 |
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.