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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/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.339 -107.161
CH3CH2SH ethanethiol rCH 1.095 1.913 0.818
Be2 Beryllium diatomic rBeBe 2.460 3.163 0.703
C3H6O 2-Propen-1-ol rOH 0.960 1.507 0.547
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.551 0.460
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.090 -0.450
CH3CH2SH ethanethiol rCH 1.089 1.532 0.443
CH3CH2SH ethanethiol rCH 1.092 1.532 0.440
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.093 -0.429
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.089 -0.407
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.501 0.390
CH3CH2SH ethanethiol rCC 1.528 1.913 0.385
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.457 0.370
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
C3H3NO Oxazole rCH 1.075 1.422 0.347
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.387 0.347
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.362 0.331
GaP Gallium monophosphide rPGa 2.450 2.132 -0.318
GaP Gallium monophosphide rPGa 2.450 2.132 -0.318
GaP Gallium monophosphide rPGa 2.450 2.132 -0.318
GaP Gallium monophosphide rPGa 2.450 2.132 -0.318
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.539 0.314
C4H8O2 Ethyl acetate rCO 1.203 1.514 0.311
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.909 0.306
CH3CH2SH ethanethiol rCS 1.820 1.532 -0.288
ClF3 Chlorine trifluoride rFCl 1.597 1.870 0.274
ClF3 Chlorine trifluoride rFCl 1.597 1.870 0.274
AlP Aluminum monophosphide rAlP 2.400 2.139 -0.261
AlP Aluminum monophosphide rAlP 2.400 2.139 -0.261
AlP Aluminum monophosphide rAlP 2.400 2.139 -0.261
SCl sulfur monochloride rSCl 1.975 2.228 0.253
Cl2 Chlorine diatomic rClCl 1.988 2.240 0.252
H2S2 Disulfane rSS 2.056 2.301 0.244
GaP Gallium monophosphide rPGa 2.110 2.328 0.218
GaP Gallium monophosphide rPGa 2.110 2.328 0.218
GaP Gallium monophosphide rPGa 2.110 2.328 0.218
GaP Gallium monophosphide rPGa 2.110 2.328 0.218
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.616 0.211
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.908 0.195
ClF3 Chlorine trifluoride rFCl 1.597 1.773 0.177
ClF3 Chlorine trifluoride rFCl 1.597 1.773 0.177
ClF3 Chlorine trifluoride rFCl 1.697 1.870 0.174
ClF3 Chlorine trifluoride rFCl 1.697 1.870 0.174
O2+ diatomic oxygen cation rOO 1.116 1.286 0.170
SO Sulfur monoxide rSO 1.481 1.641 0.160
SO Sulfur monoxide rSO 1.481 1.641 0.160
ClF3 Chlorine trifluoride rFCl 1.697 1.854 0.157
ClF3 Chlorine trifluoride rFCl 1.697 1.854 0.157
CHFClBr fluorochlorobromomethane rCCl 1.745 1.900 0.155
AsCl3 Arsenous trichloride rClAs 2.166 2.313 0.147
AlCl Aluminum monochloride rAlCl 2.130 2.276 0.146
ClCOClCO Oxalyl chloride rCCl 1.744 1.889 0.145
SiH2Cl2 dichlorosilane rSiCl 2.033 2.174 0.141
SO Sulfur monoxide rOS 1.500 1.641 0.141
SO Sulfur monoxide rOS 1.500 1.641 0.141
C5H8O Cyclopentanone rCH 1.095 1.233 0.138
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.546 0.137
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.670 0.131
BrO Bromine monoxide rOBr 1.718 1.845 0.127
O2 Oxygen diatomic rOO 1.208 1.332 0.125
GaP Gallium monophosphide rPGa 2.450 2.328 -0.122
GaP Gallium monophosphide rPGa 2.450 2.328 -0.122
GaP Gallium monophosphide rPGa 2.450 2.328 -0.122
GaP Gallium monophosphide rPGa 2.450 2.328 -0.122
AlP Aluminum monophosphide rAlP 2.260 2.139 -0.121
AlP Aluminum monophosphide rAlP 2.260 2.139 -0.121
AlP Aluminum monophosphide rAlP 2.260 2.139 -0.121
GaAs Gallium arsenide rGaAs 2.530 2.648 0.118
GaP Gallium monophosphide rPGa 2.250 2.132 -0.118
GaP Gallium monophosphide rPGa 2.250 2.132 -0.118
GaP Gallium monophosphide rPGa 2.250 2.132 -0.118
GaP Gallium monophosphide rPGa 2.250 2.132 -0.118
P2 Phosphorus diatomic rPP 1.893 2.009 0.116
GaP Gallium monophosphide rPGa 2.240 2.132 -0.108
GaP Gallium monophosphide rPGa 2.240 2.132 -0.108
GaP Gallium monophosphide rPGa 2.240 2.132 -0.108
GaP Gallium monophosphide rPGa 2.240 2.132 -0.108
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.897 0.107
CH2BrF Methane, bromofluoro- rCBr 1.915 2.020 0.105
GaAs Gallium arsenide rGaAs 2.530 2.634 0.104
SF Monosulfur monofluoride rSF 1.599 1.702 0.103
C12H8 biphenylene rCC 1.432 1.534 0.102
SF5Cl sulfur chloropentafluoride rFS 1.576 1.678 0.102
PS phosphorus sulfide rPS 1.900 1.999 0.099
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.693 0.097
CHCCH2CH3 1-Butyne rCC 1.457 1.553 0.096
AlP Aluminum monophosphide rAlP 2.400 2.305 -0.095
AlP Aluminum monophosphide rAlP 2.400 2.305 -0.095
AlP Aluminum monophosphide rAlP 2.400 2.305 -0.095
HO2 Hydroperoxy radical rOO 1.331 1.426 0.095
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.502 0.095
O2- oxygen diatomic anion rOO 1.350 1.444 0.094
CH3CH2SH ethanethiol rCS 1.820 1.913 0.093
OH- hydroxide anion rOH 0.964 1.057 0.093
CH3SH Methanethiol rCS 1.818 1.908 0.090
C2 Carbon diatomic rCC 1.243 1.332 0.089
GaP Gallium monophosphide rPGa 2.240 2.328 0.088
GaP Gallium monophosphide rPGa 2.240 2.328 0.088
GaP Gallium monophosphide rPGa 2.240 2.328 0.088
GaP Gallium monophosphide rPGa 2.240 2.328 0.088
C12H8 biphenylene rCC 1.524 1.437 -0.087
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.793 0.087
HCCCl Chloroacetylene rCCl 1.637 1.722 0.085
CH3CHNOH Acetaldoxime rNO 1.408 1.493 0.085
AlP Aluminum monophosphide rAlP 2.220 2.305 0.085
AlP Aluminum monophosphide rAlP 2.220 2.305 0.085
AlP Aluminum monophosphide rAlP 2.220 2.305 0.085
C3H3NO Oxazole rCN 1.395 1.311 -0.084
AlP Aluminum monophosphide rAlP 2.220 2.139 -0.081
AlP Aluminum monophosphide rAlP 2.220 2.139 -0.081
AlP Aluminum monophosphide rAlP 2.220 2.139 -0.081
SiF+ silicon monofluoride cation rFSi 1.527 1.607 0.081
CH2NOH formaldoxime rN-O 1.408 1.488 0.080
HOBr Hypobromous acid rBrO 1.834 1.913 0.079
AlC Aluminum carbide rCAl 1.955 2.034 0.079
GaP Gallium monophosphide rPGa 2.250 2.328 0.078
GaP Gallium monophosphide rPGa 2.250 2.328 0.078
GaP Gallium monophosphide rPGa 2.250 2.328 0.078
GaP Gallium monophosphide rPGa 2.250 2.328 0.078
NO2 Nitrogen dioxide rNO 1.193 1.270 0.077
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.164 -0.076
LiCl lithium chloride rLiCl 2.021 2.096 0.076
FO Oxygen monofluoride rFO 1.354 1.430 0.075
SiP Silicon monophosphide rSiP 2.078 2.153 0.075
LiS Lithium monosulfide rLiS 2.150 2.224 0.075
NS Mononitrogen monosulfide rNS 1.497 1.570 0.073
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.494 0.073
SiF3 Silicon trifluoride radical rFSi 1.565 1.633 0.068
FNO2 Nitryl fluoride rNO 1.180 1.245 0.065
TiCl Titanium Monochloride rClTi 2.265 2.328 0.063
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 1.493 0.063
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.277 0.062
B2 Boron diatomic rBB 1.590 1.650 0.060
H2O2 Hydrogen peroxide rOO 1.475 1.534 0.059
SiF silicon monofluoride rSiF 1.604 1.663 0.059
NO Nitric oxide rNO 1.154 1.211 0.057
NO Nitric oxide rNO 1.154 1.211 0.057
CHFClBr fluorochlorobromomethane rCBr 1.928 1.985 0.057
HCNO fulminic acid rNO 1.199 1.256 0.057
H2CS Thioformaldehyde rCS 1.611 1.667 0.057
HCNO fulminic acid rNO 1.199 1.255 0.056
B2 Boron diatomic rBB 1.590 1.534 -0.056
FNO2 Nitryl fluoride rNF 1.467 1.520 0.053
N2O Nitrous oxide rNO 1.184 1.236 0.052
CH3CH2SH ethanethiol rSH 1.322 1.373 0.051
CH3CH2SH ethanethiol rSH 1.322 1.373 0.051
C3H3NO Oxazole rCO 1.357 1.408 0.050
TiH Titanium monohydride rHTi 1.785 1.835 0.050
FCO Carbonyl fluoride rCF 1.326 1.376 0.050
C2H5NO3 Nitric acid, ethyl ester rNO 1.215 1.265 0.050
153 molecules.