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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
BrO Bromine monoxide rOBr 1.718 2.945 1.227
SCl sulfur monochloride rSCl 1.975 2.654 0.678
Be2 Beryllium diatomic rBeBe 2.460 2.045 -0.415
GaP Gallium monophosphide rPGa 2.110 2.415 0.305
GaP Gallium monophosphide rPGa 2.110 2.415 0.305
GaP Gallium monophosphide rPGa 2.110 2.415 0.305
GaP Gallium monophosphide rPGa 2.110 2.415 0.305
ClS2 Sulfur chloride rSS 1.906 2.193 0.287
CaCl calcium monochloride rClCa 2.437 2.683 0.246
SCl sulfur monochloride rSCl 1.975 2.217 0.242
OClO Chlorine dioxide rClO 1.470 1.693 0.224
OClO Chlorine dioxide rClO 1.470 1.693 0.224
NCl nitrogen monochloride rNCl 1.611 1.826 0.216
CCl carbon monochloride rCCl 1.649 1.856 0.207
CCl carbon monochloride rCCl 1.649 1.856 0.207
SiCl Clorosilylidyne rSiCl 2.061 2.242 0.181
GaP Gallium monophosphide rPGa 2.240 2.415 0.175
GaP Gallium monophosphide rPGa 2.240 2.415 0.175
GaP Gallium monophosphide rPGa 2.240 2.415 0.175
GaP Gallium monophosphide rPGa 2.240 2.415 0.175
AlP Aluminum monophosphide rAlP 2.220 2.391 0.171
AlP Aluminum monophosphide rAlP 2.220 2.391 0.171
AlP Aluminum monophosphide rAlP 2.220 2.391 0.171
ClS2 Sulfur chloride rSCl 2.071 2.240 0.169
GaP Gallium monophosphide rPGa 2.250 2.415 0.165
GaP Gallium monophosphide rPGa 2.250 2.415 0.165
GaP Gallium monophosphide rPGa 2.250 2.415 0.165
GaP Gallium monophosphide rPGa 2.250 2.415 0.165
CaH Calcium monohydride rHCa 2.003 2.167 0.164
ClO Monochlorine monoxide rClO 1.596 1.748 0.152
ClO Monochlorine monoxide rClO 1.596 1.748 0.152
GaAs Gallium arsenide rGaAs 2.530 2.680 0.150
TiCl Titanium Monochloride rClTi 2.265 2.403 0.138
CH2Cl chloromethyl radical rCCl 1.691 1.826 0.135
S2 Sulfur diatomic rSS 1.889 2.021 0.132
S2 Sulfur diatomic rSS 1.889 2.021 0.132
AlP Aluminum monophosphide rAlP 2.260 2.391 0.131
AlP Aluminum monophosphide rAlP 2.260 2.391 0.131
AlP Aluminum monophosphide rAlP 2.260 2.391 0.131
GeCl Germanium monochloride rClGe 2.164 2.294 0.130
CH2Cl chloromethyl radical rCCl 1.691 1.812 0.121
CO Carbon monoxide rCO 1.128 1.248 0.120
SiC silicon monocarbide rCSi 1.722 1.836 0.114
Ne2+ Neon dimer cation rNeNe 1.765 1.656 -0.109
CuH Copper monohydride rHCu 1.463 1.355 -0.108
CuH Copper monohydride rHCu 1.463 1.355 -0.108
MgCl magnesium monochloride rMgCl 2.199 2.302 0.103
AlO Aluminum monoxide rAlO 1.618 1.719 0.102
AlO Aluminum monoxide rAlO 1.618 1.719 0.102
TiH Titanium monohydride rHTi 1.785 1.883 0.099
Se2 Selenium diatomic rSeSe 2.166 2.264 0.098
PS phosphorus sulfide rPS 1.900 1.996 0.096
PS phosphorus sulfide rPS 1.900 1.996 0.096
CH3OCl methyl hypochlorite rOCl 1.674 1.765 0.091
LiS Lithium monosulfide rLiS 2.150 2.240 0.090
HO2 Hydroperoxy radical rOO 1.331 1.420 0.089
HO2 Hydroperoxy radical rOO 1.331 1.420 0.089
SO Sulfur monoxide rSO 1.481 1.569 0.088
SO Sulfur monoxide rSO 1.481 1.569 0.088
SO Sulfur monoxide rSO 1.481 1.569 0.088
SO Sulfur monoxide rSO 1.481 1.569 0.088
NS Mononitrogen monosulfide rNS 1.497 1.574 0.077
NS Mononitrogen monosulfide rNS 1.497 1.574 0.077
N2O Nitrous oxide rNO 1.184 1.260 0.076
BrNO Nitrosyl bromide rNBr 2.140 2.064 -0.076
B2 Boron diatomic rBB 1.590 1.515 -0.075
B2 Boron diatomic rBB 1.590 1.664 0.074
CH3CH2O Ethoxy radical rCC 1.521 1.448 -0.073
AlN Aluminum nitride rNAl 1.786 1.858 0.072
AlN Aluminum nitride rNAl 1.786 1.858 0.072
AlC Aluminum carbide rCAl 1.955 2.027 0.072
AlS Aluminum sulfide rAlS 2.029 2.101 0.072
AlS Aluminum sulfide rAlS 2.029 2.101 0.072
CH3OCl methyl hypochlorite rCO 1.389 1.461 0.072
PO2 Phosphorus dioxide rPO 1.467 1.536 0.069
NaS Sodium sulfide rNaS 2.489 2.557 0.069
SO Sulfur monoxide rOS 1.500 1.569 0.069
SO Sulfur monoxide rOS 1.500 1.569 0.069
SO Sulfur monoxide rOS 1.500 1.569 0.069
SO Sulfur monoxide rOS 1.500 1.569 0.069
BeCl beryllium monochloride rBeCl 1.797 1.863 0.065
BeCl beryllium monochloride rBeCl 1.797 1.863 0.065
SF Monosulfur monofluoride rSF 1.599 1.664 0.064
CuO Copper Monoxide rCuO 1.724 1.661 -0.064
C2 Carbon diatomic rCC 1.243 1.304 0.062
C2 Carbon diatomic rCC 1.243 1.304 0.062
He2+ helium dimer cation rHeHe 1.081 1.141 0.061
FO Oxygen monofluoride rFO 1.354 1.413 0.059
FO Oxygen monofluoride rFO 1.354 1.413 0.059
SiP Silicon monophosphide rSiP 2.078 2.135 0.057
PO Phosphorus monoxide rPO 1.476 1.529 0.053
CH2 Methylene rHC 1.107 1.056 -0.050
CH2 Methylene rHC 1.107 1.056 -0.050
BH Boron monohydride rBH 1.232 1.182 -0.050
94 molecules.