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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 QCISD(T)=FULL/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.086 -0.454
GaP Gallium monophosphide rPGa 2.450 2.096 -0.354
GaP Gallium monophosphide rPGa 2.450 2.096 -0.354
GaP Gallium monophosphide rPGa 2.450 2.096 -0.354
GaP Gallium monophosphide rPGa 2.450 2.096 -0.354
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.407 0.320
C3H3NO Oxazole rCH 1.075 1.394 0.319
AlP Aluminum monophosphide rAlP 2.400 2.107 -0.293
AlP Aluminum monophosphide rAlP 2.400 2.107 -0.293
AlP Aluminum monophosphide rAlP 2.400 2.107 -0.293
Ar2 Argon dimer rArAr 3.758 3.997 0.239
GaP Gallium monophosphide rPGa 2.450 2.219 -0.231
GaP Gallium monophosphide rPGa 2.450 2.219 -0.231
GaP Gallium monophosphide rPGa 2.450 2.219 -0.231
GaP Gallium monophosphide rPGa 2.450 2.219 -0.231
AlP Aluminum monophosphide rAlP 2.400 2.226 -0.174
AlP Aluminum monophosphide rAlP 2.400 2.226 -0.174
AlP Aluminum monophosphide rAlP 2.400 2.226 -0.174
GaP Gallium monophosphide rPGa 2.250 2.096 -0.154
GaP Gallium monophosphide rPGa 2.250 2.096 -0.154
GaP Gallium monophosphide rPGa 2.250 2.096 -0.154
GaP Gallium monophosphide rPGa 2.250 2.096 -0.154
AlP Aluminum monophosphide rAlP 2.260 2.107 -0.153
AlP Aluminum monophosphide rAlP 2.260 2.107 -0.153
AlP Aluminum monophosphide rAlP 2.260 2.107 -0.153
ClF3 Chlorine trifluoride rFCl 1.597 1.744 0.148
ClF3 Chlorine trifluoride rFCl 1.597 1.744 0.148
GaP Gallium monophosphide rPGa 2.240 2.096 -0.144
GaP Gallium monophosphide rPGa 2.240 2.096 -0.144
GaP Gallium monophosphide rPGa 2.240 2.096 -0.144
GaP Gallium monophosphide rPGa 2.240 2.096 -0.144
AlP Aluminum monophosphide rAlP 2.220 2.107 -0.113
AlP Aluminum monophosphide rAlP 2.220 2.107 -0.113
AlP Aluminum monophosphide rAlP 2.220 2.107 -0.113
GaP Gallium monophosphide rPGa 2.110 2.219 0.109
GaP Gallium monophosphide rPGa 2.110 2.219 0.109
GaP Gallium monophosphide rPGa 2.110 2.219 0.109
GaP Gallium monophosphide rPGa 2.110 2.219 0.109
C3H3NO Oxazole rCN 1.395 1.291 -0.105
C2 Carbon diatomic rCC 1.243 1.315 0.073
CHCCH2CH3 1-Butyne rCC 1.457 1.528 0.071
B2 Boron diatomic rBB 1.590 1.520 -0.070
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
43 molecules.