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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/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