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Bad vibrational frequency predictions

19 02 11 15 45

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/cc-pVTZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H4+ Ethylene cation 4 torsion Au 84 -123 -207 -0.685
CH3SCH3+ dimethyl sulfide cation 15 B1 172 134 -38 1.280
H2CS- thioformaldehyde anion 4 B1 450 363 -87 1.239
CH2OH Hydroxymethyl radical 9 torsion A 234 421 187 0.556
C2H3+ vinyl cation 2 A1 2217 3033 816 0.731
CHCl2 dichloromethyl radical 4 A' 190 309 119 0.615
CH2Cl chloromethyl radical 4 B1 402 270 -132 1.489
O2 Oxygen diatomic 1 Σg 1556 1274 -282 1.221
O2+ diatomic oxygen cation 1 Σg 1873 1375 -498 1.363
NF3 Nitrogen trifluoride 1 A1 1032 674 -358 1.531
NF3 Nitrogen trifluoride 2 A1 647 1072 425 0.603
NF3 Nitrogen trifluoride 3 E 907 510 -397 1.780
NF3 Nitrogen trifluoride 4 E 492 950 458 0.518
HeH+ Helium hydride cation 1 Σ 2911 2412 -499 1.207
BCl3+ Boron Trichloride cation 3 E' 1104 1594 490 0.693
AsSe Arsenic monoselenide 1 Σ 280 420 140 0.666
NaO2 Sodium superoxide 3 B2 333 497 164 0.670
GaP Gallium monophosphide 1 Σ 284 479 195 0.593
LiO2 Lithium dioxide 3 B2 509 888 380 0.573
C4 Carbon tetramer 3 Σu 1549 3848 2299 0.402
N3 azide radical 3 Πu 457 213 -244 2.149
BrO+ Bromine monoxide cation 1 Σ 840 1672 832 0.502
AlP Aluminum monophosphide 1 Σ 379 780 401 0.486
AlP Aluminum monophosphide 1 Σ 457 780 323 0.586
CHFCl Chlorofluoromethyl radical 6 A 540 415 -125 1.300
ClSO Sulfur chloride oxide 1 A' 1163 1619 456 0.718
SNO Nitrogen oxide sulfide 3 A' 792 584 -208 1.356
ClONO chlorine nitrite 4 A' 406 313 -93 1.299