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/TZVP
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 139 | -33 | 1.236 | |
C6H5CHO | benzaldehyde | 27 | A" | 996 | 776 | -220 | 1.284 | |
C6H5CHO | benzaldehyde | 28 | A" | 978 | 725 | -253 | 1.349 | |
C6H5CHO | benzaldehyde | 29 | A" | 918 | 685 | -233 | 1.341 | |
C6H5CHO | benzaldehyde | 30 | A" | 852 | 621 | -231 | 1.371 | |
C6H5CHO | benzaldehyde | 31 | A" | 740 | 609 | -131 | 1.214 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 148 | -540 | 4.650 | |
C6H5CHO | benzaldehyde | 33 | A" | 450 | -124 | -574 | -3.640 | |
C6H5CHO | benzaldehyde | 34 | A" | 400 | -336 | -736 | -1.190 | |
C6H5CHO | benzaldehyde | 35 | A" | 217 | -416 | -633 | -0.521 | |
C6H5CHO | benzaldehyde | 36 | torsion | A" | 111 | -1811 | -1922 | -0.061 |
C3H4N2 | 1H-Imidazole | 21 | A" | 539 | 262 | -277 | 2.056 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 290 | -160 | 1.551 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 284 | -66 | 1.232 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 483 | -123 | 1.255 |
CH2 | Methylene | 1 | A1 | 2806 | 3222 | 416 | 0.871 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 449 | 215 | 0.521 |
ClCO | carbonyl monochloride | 3 | A' | 335 | 210 | -125 | 1.593 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 314 | 124 | 0.606 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 63 | -339 | 6.336 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1225 | -332 | 1.271 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1290 | -583 | 1.452 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 664 | -368 | 1.554 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1054 | 407 | 0.614 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 501 | -406 | 1.809 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 924 | 432 | 0.533 | |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 2391 | -520 | 1.217 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 1629 | 525 | 0.678 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 408 | 128 | 0.686 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 621 | -134 | 1.215 | |
GaP | Gallium monophosphide | 1 | Σ | 284 | 447 | 164 | 0.634 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 812 | 303 | 0.627 | |
C4 | Carbon tetramer | 3 | Σu | 1549 | 3085 | 1537 | 0.502 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 121 | -202 | 2.677 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 656 | -153 | 1.233 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 1546 | 706 | 0.543 | |
AlP | Aluminum monophosphide | 1 | Σ | 379 | 704 | 325 | 0.539 | |
AlP | Aluminum monophosphide | 1 | Σ | 457 | 704 | 247 | 0.650 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 416 | -124 | 1.297 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 2065 | 902 | 0.563 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 619 | -173 | 1.280 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 289 | -117 | 1.406 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 2116 | 629 | 0.703 |