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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 B3LYPultrafine/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.317 -107.183
H2ONH3 Water Ammonia Dimer rNH 2.983 1.812 -1.171
CH3CH2SH ethanethiol rCH 1.095 1.916 0.821
C3H6O 2-Propen-1-ol rOH 0.960 1.506 0.546
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.552 0.461
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.092 -0.448
CH3CH2SH ethanethiol rCH 1.089 1.531 0.442
CH3CH2SH ethanethiol rCH 1.092 1.531 0.439
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.094 -0.428
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.091 -0.405
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.499 0.388
CH3CH2SH ethanethiol rCC 1.528 1.916 0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.453 0.366
NH3NH3 Ammonia Dimer rCC 1.389 1.026 -0.363
GaAs Gallium arsenide rGaAs 2.530 2.183 -0.347
C3H3NO Oxazole rCH 1.075 1.418 0.343
GaP Gallium monophosphide rPGa 2.450 2.131 -0.319
GaP Gallium monophosphide rPGa 2.450 2.131 -0.319
GaP Gallium monophosphide rPGa 2.450 2.131 -0.319
GaP Gallium monophosphide rPGa 2.450 2.131 -0.319
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.539 0.314
C4H8O2 Ethyl acetate rCO 1.203 1.513 0.310
CH3CH2SH ethanethiol rCS 1.820 1.531 -0.289
ClF3 Chlorine trifluoride rFCl 1.597 1.857 0.260
ClF3 Chlorine trifluoride rFCl 1.597 1.857 0.260
AlP Aluminum monophosphide rAlP 2.400 2.143 -0.257
AlP Aluminum monophosphide rAlP 2.400 2.143 -0.257
AlP Aluminum monophosphide rAlP 2.400 2.143 -0.257
Cl2 Chlorine diatomic rClCl 1.988 2.233 0.245
SCl sulfur monochloride rSCl 1.975 2.219 0.243
H2S2 Disulfane rSS 2.056 2.294 0.238
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.629 0.224
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.822 0.219
GaP Gallium monophosphide rPGa 2.110 2.320 0.210
GaP Gallium monophosphide rPGa 2.110 2.320 0.210
GaP Gallium monophosphide rPGa 2.110 2.320 0.210
GaP Gallium monophosphide rPGa 2.110 2.320 0.210
IBr Iodine monobromide rBrI 2.469 2.679 0.210
ICl Iodine monochloride rClI 2.321 2.528 0.208
ClF3 Chlorine trifluoride rFCl 1.597 1.779 0.183
ClF3 Chlorine trifluoride rFCl 1.597 1.779 0.183
ClF3 Chlorine trifluoride rFCl 1.697 1.857 0.160
ClF3 Chlorine trifluoride rFCl 1.697 1.857 0.160
CHFClBr fluorochlorobromomethane rCCl 1.745 1.902 0.157
SO2 Sulfur dioxide rSO 1.432 1.582 0.150
ClF3 Chlorine trifluoride rFCl 1.697 1.842 0.146
ClF3 Chlorine trifluoride rFCl 1.697 1.842 0.146
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.858 0.145
AsCl3 Arsenous trichloride rClAs 2.166 2.308 0.143
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.548 0.139
SiH2Cl2 dichlorosilane rSiCl 2.033 2.171 0.138
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.676 0.137
ClCOClCO Oxalyl chloride rCCl 1.744 1.880 0.136
PS phosphorus sulfide rPS 1.900 2.035 0.135
C5H8O Cyclopentanone rCH 1.095 1.227 0.132
GaP Gallium monophosphide rPGa 2.450 2.320 -0.130
GaP Gallium monophosphide rPGa 2.450 2.320 -0.130
GaP Gallium monophosphide rPGa 2.450 2.320 -0.130
GaP Gallium monophosphide rPGa 2.450 2.320 -0.130
GaP Gallium monophosphide rPGa 2.250 2.131 -0.119
GaP Gallium monophosphide rPGa 2.250 2.131 -0.119
GaP Gallium monophosphide rPGa 2.250 2.131 -0.119
GaP Gallium monophosphide rPGa 2.250 2.131 -0.119
AlP Aluminum monophosphide rAlP 2.260 2.143 -0.117
AlP Aluminum monophosphide rAlP 2.260 2.143 -0.117
AlP Aluminum monophosphide rAlP 2.260 2.143 -0.117
NS Mononitrogen monosulfide rNS 1.497 1.607 0.110
GaP Gallium monophosphide rPGa 2.240 2.131 -0.109
GaP Gallium monophosphide rPGa 2.240 2.131 -0.109
GaP Gallium monophosphide rPGa 2.240 2.131 -0.109
GaP Gallium monophosphide rPGa 2.240 2.131 -0.109
CH2BrF Methane, bromofluoro- rCBr 1.915 2.024 0.109
GaAs Gallium arsenide rGaAs 2.530 2.637 0.107
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.897 0.107
SF Monosulfur monofluoride rSF 1.599 1.703 0.104
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.698 0.102
OH- hydroxide anion rOH 0.964 1.064 0.100
C12H8 biphenylene rCC 1.432 1.530 0.098
AlP Aluminum monophosphide rAlP 2.400 2.303 -0.097
AlP Aluminum monophosphide rAlP 2.400 2.303 -0.097
AlP Aluminum monophosphide rAlP 2.400 2.303 -0.097
CHCCH2CH3 1-Butyne rCC 1.457 1.553 0.096
CH3CH2SH ethanethiol rCS 1.820 1.916 0.096
SiP Silicon monophosphide rSiP 2.078 2.172 0.094
O2 Oxygen diatomic rOO 1.208 1.300 0.093
HO2 Hydroperoxy radical rOO 1.331 1.422 0.092
CH3SH Methanethiol rCS 1.818 1.909 0.091
IF Iodine monofluoride rFI 1.910 2.001 0.091
C12H8 biphenylene rCC 1.524 1.434 -0.090
C3H3NO Oxazole rCN 1.395 1.308 -0.088
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.492 0.085
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.789 0.083
AlP Aluminum monophosphide rAlP 2.220 2.303 0.083
AlP Aluminum monophosphide rAlP 2.220 2.303 0.083
AlP Aluminum monophosphide rAlP 2.220 2.303 0.083
SiF+ silicon monofluoride cation rFSi 1.527 1.608 0.082
GaP Gallium monophosphide rPGa 2.240 2.320 0.080
GaP Gallium monophosphide rPGa 2.240 2.320 0.080
GaP Gallium monophosphide rPGa 2.240 2.320 0.080
GaP Gallium monophosphide rPGa 2.240 2.320 0.080
C2 Carbon diatomic rCC 1.243 1.322 0.079
O2- oxygen diatomic anion rOO 1.350 1.428 0.078
AlC Aluminum carbide rCAl 1.955 2.033 0.078
CH3CHNOH Acetaldoxime rNO 1.408 1.485 0.077
HCCCl Chloroacetylene rCCl 1.637 1.714 0.077
AlP Aluminum monophosphide rAlP 2.220 2.143 -0.077
AlP Aluminum monophosphide rAlP 2.220 2.143 -0.077
AlP Aluminum monophosphide rAlP 2.220 2.143 -0.077
FO Oxygen monofluoride rFO 1.354 1.430 0.076
SiF3 Silicon trifluoride radical rFSi 1.565 1.639 0.074
CH2NOH formaldoxime rN-O 1.408 1.480 0.072
GaP Gallium monophosphide rPGa 2.250 2.320 0.070
GaP Gallium monophosphide rPGa 2.250 2.320 0.070
GaP Gallium monophosphide rPGa 2.250 2.320 0.070
GaP Gallium monophosphide rPGa 2.250 2.320 0.070
LiCl lithium chloride rLiCl 2.021 2.088 0.068
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.488 0.067
LiS Lithium monosulfide rLiS 2.150 2.216 0.067
B2 Boron diatomic rBB 1.590 1.652 0.062
SiF silicon monofluoride rSiF 1.604 1.666 0.061
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 1.490 0.060
B2 Boron diatomic rBB 1.590 1.531 -0.059
CHFClBr fluorochlorobromomethane rCBr 1.928 1.985 0.057
NO2 Nitrogen dioxide rNO 1.193 1.250 0.057
CH3CH2SH ethanethiol rSH 1.322 1.376 0.054
CH3CH2SH ethanethiol rSH 1.322 1.376 0.054
H2O2 Hydrogen peroxide rOO 1.475 1.528 0.053
HF Hydrogen fluoride rHF 0.917 0.969 0.052
HCNO fulminic acid rNO 1.199 1.251 0.052
FNO2 Nitryl fluoride rNO 1.180 1.231 0.051
HCNO fulminic acid rNO 1.199 1.250 0.051
H2O2 Hydrogen peroxide rOH 0.950 1.001 0.051
133 molecules.