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
ROMP2/6-31G*
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
H2CO+ | formaldehyde cation | 5 | B2 | 2718 | 3121 | 403 | 0.871 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -55 | -139 | -1.531 |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 508 | -180 | 1.354 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 122 | -328 | 3.692 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 265 | -107 | 1.404 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 426 | -180 | 1.424 |
CH2 | Methylene | 1 | A1 | 2806 | 3248 | 442 | 0.864 | |
CNN | Diazocarbene | 3 | Π | 396 | 956 | 560 | 0.414 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 755 | 273 | 0.639 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 460 | 226 | 0.508 |
ClCO | carbonyl monochloride | 3 | A' | 335 | 258 | -77 | 1.298 | |
C2H3+ | vinyl cation | 2 | A1 | 2217 | 3071 | 854 | 0.722 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 320 | 130 | 0.594 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -144 | -546 | -2.796 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 2270 | 479 | 0.789 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1257 | -299 | 1.238 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1202 | -671 | 1.559 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 654 | -378 | 1.578 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1062 | 415 | 0.609 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 490 | -417 | 1.853 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 960 | 468 | 0.512 | |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 2141 | -770 | 1.359 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 1652 | 548 | 0.668 | |
SF5 | Sulfur pentafluoride | 2 | A1 | 633 | 526 | -107 | 1.203 | |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 654 | -164 | 1.250 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 413 | 133 | 0.679 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 513 | 180 | 0.649 | |
GaP | Gallium monophosphide | 1 | Σ | 284 | 487 | 203 | 0.583 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 838 | 329 | 0.608 | |
C4 | Carbon tetramer | 3 | Σu | 1549 | 3081 | 1532 | 0.503 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 1554 | 714 | 0.541 | |
AlP | Aluminum monophosphide | 1 | Σ | 379 | 734 | 355 | 0.517 | |
AlP | Aluminum monophosphide | 1 | Σ | 457 | 734 | 277 | 0.623 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 412 | -128 | 1.309 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 644 | 329 | 0.489 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 2019 | 856 | 0.576 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 634 | -159 | 1.250 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1922 | 435 | 0.774 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 75 | -137 | 2.818 |