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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/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
BrO Bromine monoxide rOBr 1.718 2.901 1.184
Be2 Beryllium diatomic rBeBe 2.460 2.046 -0.414
GaP Gallium monophosphide rPGa 2.110 2.388 0.278
GaP Gallium monophosphide rPGa 2.110 2.388 0.278
GaP Gallium monophosphide rPGa 2.110 2.388 0.278
GaP Gallium monophosphide rPGa 2.110 2.388 0.278
CaCl calcium monochloride rClCa 2.437 2.694 0.257
SCl sulfur monochloride rSCl 1.975 2.223 0.248
SCl sulfur monochloride rSCl 1.975 2.175 0.199
NCl nitrogen monochloride rNCl 1.611 1.800 0.190
AlP Aluminum monophosphide rAlP 2.220 2.401 0.181
AlP Aluminum monophosphide rAlP 2.220 2.401 0.181
AlP Aluminum monophosphide rAlP 2.220 2.401 0.181
CaH Calcium monohydride rHCa 2.003 2.168 0.165
GaP Gallium monophosphide rPGa 2.240 2.388 0.148
GaP Gallium monophosphide rPGa 2.240 2.388 0.148
GaP Gallium monophosphide rPGa 2.240 2.388 0.148
GaP Gallium monophosphide rPGa 2.240 2.388 0.148
AlP Aluminum monophosphide rAlP 2.260 2.401 0.141
AlP Aluminum monophosphide rAlP 2.260 2.401 0.141
AlP Aluminum monophosphide rAlP 2.260 2.401 0.141
GaP Gallium monophosphide rPGa 2.250 2.388 0.138
GaP Gallium monophosphide rPGa 2.250 2.388 0.138
GaP Gallium monophosphide rPGa 2.250 2.388 0.138
GaP Gallium monophosphide rPGa 2.250 2.388 0.138
GeCl Germanium monochloride rClGe 2.164 2.297 0.133
CO Carbon monoxide rCO 1.128 1.245 0.117
SiC silicon monocarbide rCSi 1.722 1.837 0.115
TiCl Titanium Monochloride rClTi 2.265 2.378 0.113
SF Monosulfur monofluoride rSF 1.599 1.705 0.105
CH2Cl chloromethyl radical rCCl 1.691 1.793 0.102
SO Sulfur monoxide rSO 1.481 1.583 0.102
SO Sulfur monoxide rSO 1.481 1.583 0.102
CH3OCl methyl hypochlorite rOCl 1.674 1.775 0.101
PO2 Phosphorus dioxide rPO 1.467 1.559 0.093
SiF silicon monofluoride rSiF 1.604 1.697 0.093
CH2Cl chloromethyl radical rCCl 1.691 1.783 0.092
LiS Lithium monosulfide rLiS 2.150 2.242 0.092
PS phosphorus sulfide rPS 1.900 1.992 0.092
CH3CH2O Ethoxy radical rCC 1.521 1.430 -0.091
SiF3 Silicon trifluoride radical rFSi 1.565 1.653 0.088
SiF2 Silicon difluoride rFSi 1.590 1.676 0.086
SO Sulfur monoxide rOS 1.500 1.583 0.083
SO Sulfur monoxide rOS 1.500 1.583 0.083
TiH Titanium monohydride rHTi 1.785 1.867 0.083
GaO Gallium monoxide rOGa 1.743 1.819 0.076
B2 Boron diatomic rBB 1.590 1.516 -0.074
NS Mononitrogen monosulfide rNS 1.497 1.571 0.074
NaS Sodium sulfide rNaS 2.489 2.563 0.074
GaAs Gallium arsenide rGaAs 2.530 2.603 0.073
B2 Boron diatomic rBB 1.590 1.662 0.072
AlC Aluminum carbide rCAl 1.955 2.027 0.072
CuO Copper Monoxide rCuO 1.724 1.795 0.071
Si2 Silicon diatomic rSiSi 2.246 2.314 0.068
C2 Carbon diatomic rCC 1.243 1.309 0.066
C2 Carbon diatomic rCC 1.243 1.309 0.066
SiP Silicon monophosphide rSiP 2.078 2.140 0.063
GaP Gallium monophosphide rPGa 2.450 2.388 -0.062
GaP Gallium monophosphide rPGa 2.450 2.388 -0.062
GaP Gallium monophosphide rPGa 2.450 2.388 -0.062
GaP Gallium monophosphide rPGa 2.450 2.388 -0.062
CH3OCl methyl hypochlorite rCO 1.389 1.445 0.056
BH Boron monohydride rBH 1.232 1.180 -0.052
Se2 Selenium diatomic rSeSe 2.166 2.216 0.050
64 molecules.