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Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at B2PLYP/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2SH ethanethiol rCH 1.095 1.909 0.814
VO Vanadium monoxide rVO 1.589 0.777 -0.812
C3H6O 2-Propen-1-ol rOH 0.960 1.500 0.540
Ar2 Argon dimer rArAr 3.758 4.224 0.466
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.548 0.457
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
CH3CH2SH ethanethiol rCH 1.089 1.528 0.439
CH3CH2SH ethanethiol rCH 1.092 1.528 0.436
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.095 -0.427
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.500 0.389
NH3NH3 Ammonia Dimer rCC 1.394 1.007 -0.387
NH3NH3 Ammonia Dimer rCC 1.394 1.009 -0.385
CH3CH2SH ethanethiol rCC 1.528 1.909 0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.013 -0.376
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.410 0.370
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.452 0.365
C3H3NO Oxazole rCH 1.075 1.419 0.344
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.537 0.312
C4H8O2 Ethyl acetate rCO 1.203 1.505 0.302
CH3CH2SH ethanethiol rCS 1.820 1.528 -0.292
ClF3 Chlorine trifluoride rFCl 1.597 1.888 0.292
ClF3 Chlorine trifluoride rFCl 1.597 1.888 0.292
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.310 0.280
Be2 Beryllium diatomic rBeBe 2.460 2.710 0.250
Cl2 Chlorine diatomic rClCl 1.988 2.211 0.224
SCl sulfur monochloride rSCl 1.975 2.195 0.220
ClF3 Chlorine trifluoride rFCl 1.597 1.793 0.196
ClF3 Chlorine trifluoride rFCl 1.597 1.793 0.196
ClF3 Chlorine trifluoride rFCl 1.697 1.889 0.192
ClF3 Chlorine trifluoride rFCl 1.697 1.889 0.192
ClF3 Chlorine trifluoride rFCl 1.697 1.888 0.192
ClF3 Chlorine trifluoride rFCl 1.697 1.888 0.192
SO Sulfur monoxide rSO 1.481 1.662 0.181
SO Sulfur monoxide rSO 1.481 1.662 0.181
SF5Cl sulfur chloropentafluoride rFS 1.576 1.749 0.173
SO Sulfur monoxide rOS 1.500 1.662 0.162
SO Sulfur monoxide rOS 1.500 1.662 0.162
AlCl Aluminum monochloride rAlCl 2.130 2.292 0.161
BrO Bromine monoxide rOBr 1.718 1.867 0.149
C5H8O Cyclopentanone rCH 1.095 1.244 0.149
SiH2Cl2 dichlorosilane rSiCl 2.033 2.182 0.149
SF Monosulfur monofluoride rSF 1.599 1.743 0.144
AsCl3 Arsenous trichloride rClAs 2.166 2.306 0.140
P2 Phosphorus diatomic rPP 1.893 2.016 0.123
SiF3 Silicon trifluoride radical rFSi 1.565 1.682 0.117
HOBr Hypobromous acid rBrO 1.834 1.949 0.115
C2 Carbon diatomic rCC 1.243 1.338 0.095
PS phosphorus sulfide rPS 1.900 1.994 0.094
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.883 0.093
CH3CH2SH ethanethiol rCS 1.820 1.909 0.089
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.510 0.089
CHCCH2CH3 1-Butyne rCC 1.457 1.546 0.089
HCCCl Chloroacetylene rCCl 1.637 1.721 0.085
LiCl lithium chloride rLiCl 2.021 2.103 0.082
C3H3NO Oxazole rCN 1.395 1.314 -0.082
AlC Aluminum carbide rCAl 1.955 2.035 0.080
LiS Lithium monosulfide rLiS 2.150 2.229 0.080
SiP Silicon monophosphide rSiP 2.078 2.155 0.077
FCO Carbonyl fluoride rCF 1.326 1.403 0.077
O2 Oxygen diatomic rOO 1.208 1.282 0.075
FO Oxygen monofluoride rFO 1.354 1.428 0.073
O2+ diatomic oxygen cation rOO 1.116 1.189 0.073
HO2 Hydroperoxy radical rOO 1.331 1.402 0.072
F2 Fluorine diatomic rFF 1.412 1.483 0.071
H2O2 Hydrogen peroxide rOO 1.475 1.546 0.071
NS Mononitrogen monosulfide rNS 1.497 1.566 0.069
AsF Arsenic monofluoride rFAs 1.736 1.801 0.065
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.175 -0.065
CH2NOH formaldoxime rN-O 1.408 1.473 0.065
GaAs Gallium arsenide rGaAs 2.530 2.594 0.064
BF Boron monofluoride rBF 1.267 1.329 0.063
B2 Boron diatomic rBB 1.590 1.652 0.062
NaS Sodium sulfide rNaS 2.489 2.547 0.058
NaCl Sodium Chloride rNaCl 2.361 2.418 0.057
CH3CH2SH ethanethiol rSH 1.322 1.378 0.056
CH3CH2SH ethanethiol rSH 1.322 1.378 0.056
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.374 0.055
CF3COOH trifluoroacetic acid rCF 1.325 1.379 0.054
B2 Boron diatomic rBB 1.590 1.536 -0.054
GaAs Gallium arsenide rGaAs 2.530 2.580 0.050
82 molecules.