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 | 1766 | 1614 | -93 | Ag | 1707 | |||
2 | Ag | 1240 | 1133 | -53 | Ag | 1186 | |||
3 | Ag | 626 | 572 | -60 | Ag | 632 | |||
4 | Ag | 390 | 356 | -69 | Ag | 425 | |||
5 | Ag | 253 | 231 | -57 | Ag | 288 | |||
6 | Au | 331 | 302 | -31 | Au | 333 | |||
7 | Au | 120 | 110 | -30 | Au | 140 | |||
8 | Bg | 383 | 350 | -179 | Bg | 529 | |||
9 | Bu | 1366 | 1248 | 58 | Bu | 1190 | |||
10 | Bu | 827 | 756 | -136 | Bu | 892 | |||
11 | Bu | 387 | 354 | -72 | Bu | 426 | |||
12 | Bu | 144 | 132 | -43 | Bu | 175 |
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.