return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths

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=FULL/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.342 -107.158
CH3CH2SH ethanethiol rCH 1.095 1.909 0.814
C3H6O 2-Propen-1-ol rOH 0.960 1.500 0.540
Ar2 Argon dimer rArAr 3.758 4.219 0.461
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.547 0.456
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
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
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.990 0.387
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 2.409 0.369
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.452 0.365
C3H3NO Oxazole rCH 1.075 1.419 0.344
GaP Gallium monophosphide rPGa 2.450 2.125 -0.325
GaP Gallium monophosphide rPGa 2.450 2.125 -0.325
GaP Gallium monophosphide rPGa 2.450 2.125 -0.325
GaP Gallium monophosphide rPGa 2.450 2.125 -0.325
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 1.527 -0.293
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
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.970 0.257
AlP Aluminum monophosphide rAlP 2.400 2.147 -0.253
AlP Aluminum monophosphide rAlP 2.400 2.147 -0.253
AlP Aluminum monophosphide rAlP 2.400 2.147 -0.253
Be2 Beryllium diatomic rBeBe 2.460 2.711 0.251
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.632 0.227
Cl2 Chlorine diatomic rClCl 1.988 2.212 0.224
SCl sulfur monochloride rSCl 1.975 2.195 0.219
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.752 0.213
H2S2 Disulfane rSS 2.056 2.266 0.210
GaP Gallium monophosphide rPGa 2.110 2.307 0.197
GaP Gallium monophosphide rPGa 2.110 2.307 0.197
GaP Gallium monophosphide rPGa 2.110 2.307 0.197
GaP Gallium monophosphide rPGa 2.110 2.307 0.197
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
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.585 0.176
SF5Cl sulfur chloropentafluoride rFS 1.576 1.749 0.173
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.766 0.170
AlCl Aluminum monochloride rAlCl 2.130 2.292 0.161
C5H8O Cyclopentanone rCH 1.095 1.244 0.149
BrO Bromine monoxide rOBr 1.718 1.867 0.149
SiH2Cl2 dichlorosilane rSiCl 2.033 2.182 0.149
SF Monosulfur monofluoride rSF 1.599 1.743 0.144
GaP Gallium monophosphide rPGa 2.450 2.307 -0.143
GaP Gallium monophosphide rPGa 2.450 2.307 -0.143
GaP Gallium monophosphide rPGa 2.450 2.307 -0.143
GaP Gallium monophosphide rPGa 2.450 2.307 -0.143
AsCl3 Arsenous trichloride rClAs 2.166 2.306 0.140
SiF+ silicon monofluoride cation rFSi 1.527 1.654 0.127
GaP Gallium monophosphide rPGa 2.250 2.125 -0.125
GaP Gallium monophosphide rPGa 2.250 2.125 -0.125
GaP Gallium monophosphide rPGa 2.250 2.125 -0.125
GaP Gallium monophosphide rPGa 2.250 2.125 -0.125
P2 Phosphorus diatomic rPP 1.893 2.016 0.123
SiF3 Silicon trifluoride radical rFSi 1.565 1.682 0.117
GaP Gallium monophosphide rPGa 2.240 2.125 -0.115
GaP Gallium monophosphide rPGa 2.240 2.125 -0.115
GaP Gallium monophosphide rPGa 2.240 2.125 -0.115
GaP Gallium monophosphide rPGa 2.240 2.125 -0.115
HOBr Hypobromous acid rBrO 1.834 1.949 0.115
SiF silicon monofluoride rSiF 1.604 1.718 0.114
AlP Aluminum monophosphide rAlP 2.260 2.147 -0.113
AlP Aluminum monophosphide rAlP 2.260 2.147 -0.113
AlP Aluminum monophosphide rAlP 2.260 2.147 -0.113
ClCOClCO Oxalyl chloride rCCl 1.744 1.848 0.104
CHFClBr fluorochlorobromomethane rCCl 1.745 1.848 0.103
AlP Aluminum monophosphide rAlP 2.220 2.317 0.097
AlP Aluminum monophosphide rAlP 2.220 2.317 0.097
AlP Aluminum monophosphide rAlP 2.220 2.317 0.097
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
FNO2 Nitryl fluoride rNF 1.467 1.557 0.090
C12H8 biphenylene rCC 1.432 1.522 0.090
CH3CH2SH ethanethiol rCS 1.820 1.909 0.089
O2- oxygen diatomic anion rOO 1.350 1.439 0.089
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.510 0.089
CHCCH2CH3 1-Butyne rCC 1.457 1.546 0.089
C12H8 biphenylene rCC 1.524 1.436 -0.088
CH2BrF Methane, bromofluoro- rCBr 1.915 2.002 0.087
HCCCl Chloroacetylene rCCl 1.637 1.721 0.085
AlP Aluminum monophosphide rAlP 2.400 2.317 -0.083
AlP Aluminum monophosphide rAlP 2.400 2.317 -0.083
AlP Aluminum monophosphide rAlP 2.400 2.317 -0.083
LiCl lithium chloride rLiCl 2.021 2.102 0.082
C3H3NO Oxazole rCN 1.395 1.314 -0.082
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.787 0.081
AlC Aluminum carbide rCAl 1.955 2.035 0.080
LiS Lithium monosulfide rLiS 2.150 2.229 0.079
CH3SH Methanethiol rCS 1.818 1.897 0.079
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
CH3CHNOH Acetaldoxime rNO 1.408 1.482 0.074
FO Oxygen monofluoride rFO 1.354 1.428 0.073
AlP Aluminum monophosphide rAlP 2.220 2.147 -0.073
AlP Aluminum monophosphide rAlP 2.220 2.147 -0.073
AlP Aluminum monophosphide rAlP 2.220 2.147 -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
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.477 0.070
GeF+ Germanium monofluoride cation rFGe 1.665 1.735 0.070
NS Mononitrogen monosulfide rNS 1.497 1.566 0.069
GaP Gallium monophosphide rPGa 2.240 2.307 0.067
GaP Gallium monophosphide rPGa 2.240 2.307 0.067
GaP Gallium monophosphide rPGa 2.240 2.307 0.067
GaP Gallium monophosphide rPGa 2.240 2.307 0.067
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.175 -0.065
CH2NOH formaldoxime rN-O 1.408 1.473 0.065
AsF Arsenic monofluoride rFAs 1.736 1.800 0.064
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 1.494 0.064
BF Boron monofluoride rBF 1.267 1.329 0.063
GaAs Gallium arsenide rGaAs 2.530 2.592 0.062
B2 Boron diatomic rBB 1.590 1.652 0.062
H2CS Thioformaldehyde rCS 1.611 1.672 0.061
NaS Sodium sulfide rNaS 2.489 2.547 0.058
CH3F Methyl fluoride rCF 1.383 1.440 0.057
GaP Gallium monophosphide rPGa 2.250 2.307 0.057
GaP Gallium monophosphide rPGa 2.250 2.307 0.057
GaP Gallium monophosphide rPGa 2.250 2.307 0.057
GaP Gallium monophosphide rPGa 2.250 2.307 0.057
NaCl Sodium Chloride rNaCl 2.361 2.418 0.057
AlP Aluminum monophosphide rAlP 2.260 2.317 0.057
AlP Aluminum monophosphide rAlP 2.260 2.317 0.057
AlP Aluminum monophosphide rAlP 2.260 2.317 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
NO2 Nitrogen dioxide rNO 1.193 1.247 0.053
CHFClBr fluorochlorobromomethane rCBr 1.928 1.979 0.051
CH3SeCH3 dimethylselenide rCSe 1.943 1.994 0.051
CH3CHNOH Acetaldoxime rCC 1.550 1.500 -0.050
151 molecules.