Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed
Calculated vibrational frequencies ("theory" in table) are calculated at
ROMP2/daug-cc-pVTZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 289 | 89 | 0.691 |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 253 | -149 | 1.592 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1249 | -307 | 1.246 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 669 | -363 | 1.543 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1059 | 412 | 0.611 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 505 | -402 | 1.796 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 926 | 434 | 0.531 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 1578 | 474 | 0.700 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 618 | -137 | 1.221 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 829 | 320 | 0.614 | |
C4 | Carbon tetramer | 3 | Σu | 1549 | 3976 | 2427 | 0.389 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3049 | 497 | 0.837 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 673 | -136 | 1.202 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 1688 | 848 | 0.498 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 414 | -126 | 1.306 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 584 | -209 | 1.357 |