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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 ROHF/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CaC Calcium monocarbide rCCa 2.302 3.232 0.931
NBr nitrogen monobromide rNBr 1.765 2.616 0.851
CH3CH2SH ethanethiol rCH 1.095 1.830 0.735
CH3CH2SH ethanethiol rCH 1.089 1.540 0.451
CH3CH2SH ethanethiol rCH 1.092 1.540 0.448
Be2 Beryllium diatomic rBeBe 2.460 2.045 -0.415
CH3CH2SH ethanethiol rCC 1.528 1.830 0.302
C2H2+ acetylene cation rCH 1.077 1.359 0.282
CH3CH2SH ethanethiol rCS 1.820 1.540 -0.280
GaP Gallium monophosphide rPGa 2.110 2.313 0.203
GaP Gallium monophosphide rPGa 2.110 2.313 0.203
GaP Gallium monophosphide rPGa 2.110 2.313 0.203
GaP Gallium monophosphide rPGa 2.110 2.313 0.203
Ar2+ Argon diatomic cation rArAr 2.320 2.514 0.194
CaCl calcium monochloride rClCa 2.437 2.630 0.193
BrO+ Bromine monoxide cation rOBr 1.635 1.812 0.177
CaH Calcium monohydride rCaH 2.003 2.176 0.174
AlP Aluminum monophosphide rAlP 2.400 2.247 -0.153
AlP Aluminum monophosphide rAlP 2.400 2.247 -0.153
AlP Aluminum monophosphide rAlP 2.400 2.247 -0.153
AlP Aluminum monophosphide rAlP 2.400 2.247 -0.153
AlP Aluminum monophosphide rAlP 2.400 2.247 -0.153
AlP Aluminum monophosphide rAlP 2.400 2.247 -0.153
BrO Bromine monoxide rOBr 1.718 1.857 0.140
GaP Gallium monophosphide rPGa 2.450 2.313 -0.137
GaP Gallium monophosphide rPGa 2.450 2.313 -0.137
GaP Gallium monophosphide rPGa 2.450 2.313 -0.137
GaP Gallium monophosphide rPGa 2.450 2.313 -0.137
BrNO Nitrosyl bromide rNBr 2.140 2.013 -0.127
SiP Silicon monophosphide rSiP 2.078 1.954 -0.123
N2 Nitrogen diatomic rNN 1.098 1.218 0.120
N2 Nitrogen diatomic rNN 1.098 1.218 0.120
CO Carbon monoxide rCO 1.128 1.248 0.120
CaBr Calcium monobromide rCaBr 2.594 2.712 0.119
NCl nitrogen monochloride rNCl 1.611 1.726 0.116
NCl nitrogen monochloride rNCl 1.611 1.726 0.116
KH Potassium hydride rKH 2.243 2.353 0.110
Ne2+ Neon diatomic cation rNeNe 1.765 1.656 -0.109
CuH Copper monohydride rCuH 1.463 1.355 -0.108
CuH Copper monohydride rCuH 1.463 1.355 -0.108
TiH Titanium monohydride rHTi 1.785 1.883 0.099
BrO Bromine monoxide rOBr 1.718 1.812 0.094
TiCl Titanium Monochloride rClTi 2.265 2.357 0.093
HO2 Hydroperoxy radical rOO 1.331 1.420 0.089
HO2 Hydroperoxy radical rOO 1.331 1.420 0.089
ClO Monochlorine monoxide rClO 1.596 1.673 0.077
ClO Monochlorine monoxide rClO 1.596 1.673 0.077
ClO Monochlorine monoxide rClO 1.596 1.673 0.077
N2O Nitrous oxide rNO 1.184 1.260 0.076
NaO sodium monoxide rONa 2.052 1.976 -0.076
NaO sodium monoxide rONa 2.052 1.976 -0.076
B2 Boron diatomic rBB 1.590 1.515 -0.075
B2 Boron diatomic rBB 1.590 1.664 0.074
AlO Aluminum monoxide rAlO 1.618 1.692 0.074
AlO Aluminum monoxide rAlO 1.618 1.692 0.074
GaP Gallium monophosphide rPGa 2.240 2.313 0.073
GaP Gallium monophosphide rPGa 2.240 2.313 0.073
GaP Gallium monophosphide rPGa 2.240 2.313 0.073
GaP Gallium monophosphide rPGa 2.240 2.313 0.073
CH3OCl methyl hypochlorite rCO 1.389 1.460 0.071
LiS Lithium monosulfide rLiS 2.150 2.217 0.068
CCl carbon monochloride rCCl 1.649 1.717 0.067
CCl carbon monochloride rCCl 1.649 1.717 0.067
HCF Fluoromethylene rCH 1.138 1.073 -0.065
CuO Copper Monoxide rCuO 1.724 1.661 -0.064
GaP Gallium monophosphide rPGa 2.250 2.313 0.063
GaP Gallium monophosphide rPGa 2.250 2.313 0.063
GaP Gallium monophosphide rPGa 2.250 2.313 0.063
GaP Gallium monophosphide rPGa 2.250 2.313 0.063
C2 Carbon diatomic rCC 1.243 1.304 0.062
C2 Carbon diatomic rCC 1.243 1.304 0.062
He2+ helium diatomic cation rHeHe 1.081 1.141 0.061
He2+ helium diatomic cation rHeHe 1.081 1.141 0.061
CBr Carbon monobromide rCBr 1.821 1.881 0.060
CH3CH2O Ethoxy radical rCO 1.388 1.448 0.060
FO Oxygen monofluoride rFO 1.354 1.413 0.059
FO Oxygen monofluoride rFO 1.354 1.413 0.059
GaCl Gallium monochloride rClGa 2.202 2.258 0.056
NO- nitric oxide anion rNO 1.258 1.314 0.056
PO Phosphorus monoxide rPO 1.476 1.532 0.056
HNO Nitrosyl hydride rNH 1.090 1.035 -0.055
GaO Gallium monoxide rOGa 1.743 1.794 0.051
C2H2O2 Ethanedial rCH 1.132 1.081 -0.051
CH2 Methylene rCH 1.107 1.056 -0.050
CH2 Methylene rCH 1.107 1.056 -0.050
BH Boron monohydride rBH 1.232 1.182 -0.050
86 molecules.