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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 ROMP2/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.781 -0.808
Be2 Beryllium diatomic rBeBe 2.460 2.055 -0.405
CaCl calcium monochloride rClCa 2.437 2.713 0.276
SCl sulfur monochloride rSCl 1.975 2.218 0.242
SCl sulfur monochloride rSCl 1.975 2.217 0.242
O2 Oxygen diatomic rOO 1.208 1.417 0.209
NCl nitrogen monochloride rNCl 1.611 1.819 0.208
Se2 Selenium diatomic rSeSe 2.166 2.353 0.187
BrO Bromine monoxide rOBr 1.718 1.902 0.184
SO Sulfur monoxide rSO 1.481 1.659 0.178
SO Sulfur monoxide rSO 1.481 1.659 0.178
CaH Calcium monohydride rHCa 2.003 2.179 0.177
SO Sulfur monoxide rOS 1.500 1.659 0.159
SO Sulfur monoxide rOS 1.500 1.659 0.159
PO Phosphorus monoxide rPO 1.476 1.632 0.156
SF Monosulfur monofluoride rSF 1.599 1.751 0.151
GeCl Germanium monochloride rClGe 2.164 2.312 0.148
CO Carbon monoxide rCO 1.128 1.259 0.131
SiP Silicon monophosphide rSiP 2.078 2.205 0.128
NS Mononitrogen monosulfide rNS 1.497 1.619 0.122
SiF3 Silicon trifluoride radical rFSi 1.565 1.684 0.119
C2 Carbon diatomic rCC 1.243 1.355 0.113
C2 Carbon diatomic rCC 1.243 1.355 0.113
CH2Cl chloromethyl radical rCCl 1.691 1.801 0.110
LiS Lithium monosulfide rLiS 2.150 2.258 0.109
FO Oxygen monofluoride rFO 1.354 1.461 0.107
CH2Cl chloromethyl radical rCCl 1.691 1.796 0.105
FCO Carbonyl fluoride rCF 1.326 1.429 0.103
FCO Carbonyl fluoride rCF 1.326 1.429 0.103
NaS Sodium sulfide rNaS 2.489 2.579 0.091
AlC Aluminum carbide rCAl 1.955 2.041 0.086
TiCl Titanium Monochloride rClTi 2.265 2.350 0.085
CF2 Difluoromethylene rCF 1.297 1.380 0.083
HO2 Hydroperoxy radical rOO 1.331 1.413 0.082
HCS+ Thioformyl cation rCS 1.478 1.552 0.074
He2+ helium dimer cation rHeHe 1.081 1.154 0.073
GaAs Gallium arsenide rGaAs 2.530 2.602 0.072
GeF Germanium monofluoride rFGe 1.745 1.815 0.070
CN Cyano radical rCN 1.172 1.240 0.068
AsF Arsenic monofluoride rFAs 1.736 1.804 0.068
AsF Arsenic monofluoride rFAs 1.736 1.803 0.067
CH3CH2O Ethoxy radical rCC 1.521 1.456 -0.065
CuH Copper monohydride rHCu 1.463 1.401 -0.062
CuH Copper monohydride rHCu 1.463 1.401 -0.062
CO+ carbon monoxide cation rCO 1.115 1.171 0.056
NO Nitric oxide rNO 1.154 1.210 0.056
NO Nitric oxide rNO 1.154 1.210 0.056
CO+ carbon monoxide cation rCO 1.115 1.171 0.056
N3 azide radical rNN 1.181 1.235 0.054
SiH Silylidyne rSiH 1.520 1.570 0.050
50 molecules.