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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/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
VO Vanadium monoxide rVO 1.589 0.735 -0.855
GaAs Gallium arsenide rGaAs 2.530 2.007 -0.523
Be2 Beryllium diatomic rBeBe 2.460 2.122 -0.338
NaS Sodium sulfide rNaS 2.489 2.227 -0.262
Ne2+ Neon dimer cation rNeNe 1.765 1.557 -0.208
NCl nitrogen monochloride rNCl 1.611 1.790 0.179
CaCl calcium monochloride rClCa 2.437 2.586 0.149
CO Carbon monoxide rCO 1.128 1.268 0.140
LiS Lithium monosulfide rLiS 2.150 2.017 -0.133
BrO Bromine monoxide rOBr 1.718 1.843 0.126
CO+ carbon monoxide cation rCO 1.115 1.233 0.118
CO+ carbon monoxide cation rCO 1.115 1.233 0.117
C2 Carbon diatomic rCC 1.243 1.358 0.115
C2 Carbon diatomic rCC 1.243 1.358 0.115
GeH germylidene rHGe 1.588 1.474 -0.114
HOCO+ Hydrocarboxyl cation rCO 1.209 1.317 0.108
B2 Boron diatomic rBB 1.590 1.483 -0.107
SCl sulfur monochloride rSCl 1.975 2.082 0.107
SCl sulfur monochloride rSCl 1.975 2.082 0.107
N3 azide radical rNN 1.181 1.286 0.105
CN Cyano radical rCN 1.172 1.273 0.101
O2 Oxygen diatomic rOO 1.208 1.308 0.101
GeF Germanium monofluoride rFGe 1.745 1.650 -0.095
NO Nitric oxide rNO 1.154 1.248 0.095
NO Nitric oxide rNO 1.154 1.248 0.095
CH2Cl chloromethyl radical rCCl 1.691 1.783 0.092
NS Mononitrogen monosulfide rNS 1.497 1.587 0.090
PO Phosphorus monoxide rPO 1.476 1.561 0.085
CH2Cl chloromethyl radical rCCl 1.691 1.771 0.080
HOCO+ Hydrocarboxyl cation rCO 1.140 1.219 0.079
He2+ helium dimer cation rHeHe 1.081 1.159 0.079
SiH2 silicon dihydride rSiH 1.514 1.439 -0.075
GaO Gallium monoxide rOGa 1.743 1.670 -0.073
FCO Carbonyl fluoride rCO 1.180 1.248 0.068
FCO Carbonyl fluoride rCO 1.180 1.248 0.068
LiO lithium oxide rLiO 1.688 1.622 -0.066
BH Boron monohydride rBH 1.232 1.168 -0.065
ArH+ Argon hydride cation rHAr 1.292 1.356 0.064
SiF3 Silicon trifluoride radical rFSi 1.565 1.628 0.063
OH Hydroxyl radical rOH 0.970 1.032 0.063
HCS+ Thioformyl cation rCS 1.478 1.540 0.062
CH3CH2O Ethoxy radical rCC 1.521 1.460 -0.061
HO2 Hydroperoxy radical rOH 0.971 1.031 0.061
CF2 Difluoromethylene rCF 1.297 1.356 0.058
CaH Calcium monohydride rHCa 2.003 2.061 0.058
B2 Boron diatomic rBB 1.590 1.534 -0.056
HOCO+ Hydrocarboxyl cation rHO 0.977 1.032 0.055
AsH Arsenic monohydride rHAs 1.535 1.480 -0.055
SF Monosulfur monofluoride rSF 1.599 1.652 0.053
SiP Silicon monophosphide rSiP 2.078 2.026 -0.051
SiP Silicon monophosphide rSiP 2.078 2.026 -0.051
51 molecules.