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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

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
FCO Carbonyl fluoride rCF 1.326 1.429 0.103
CBr Carbon monobromide rCBr 1.821 1.951 0.130
KH Potassium hydride rKH 2.243 2.378 0.136
O2 Oxygen diatomic rOO 1.208 1.417 0.209
O2- oxygen diatomic anion rOO 1.350 1.502 0.152
GeCl Germanium monochloride rClGe 2.164 2.312 0.148
SiF silicon monofluoride rSiF 1.604 1.720 0.116
NS Mononitrogen monosulfide rNS 1.497 1.619 0.122
FO Oxygen monofluoride rFO 1.354 1.461 0.107
GaP Gallium monophosphide rPGa 2.450 2.287 -0.163
SiP Silicon monophosphide rSiP 2.078 2.205 0.128
Se2 Selenium diatomic rSeSe 2.166 2.353 0.187
LiS Lithium monosulfide rLiS 2.150 2.258 0.109
SO Sulfur monoxide rSO 1.481 1.659 0.178
CrH Chromium hydride rHCr 1.655 1.808 0.153
NBr nitrogen monobromide rNBr 1.765 1.949 0.184
PO Phosphorus monoxide rPO 1.476 1.632 0.156
CaH Calcium monohydride rCaH 2.003 2.179 0.177
SiBr Silicon monobromide rSiBr 2.209 2.372 0.163
SiF3 Silicon trifluoride radical rFSi 1.565 1.684 0.119
SCl sulfur monochloride rSCl 1.975 2.217 0.242
CaCl calcium monochloride rClCa 2.437 2.713 0.276
BrO Bromine monoxide rOBr 1.718 1.902 0.184
SF Monosulfur monofluoride rSF 1.599 1.751 0.151
24 molecules.