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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 B3LYPultrafine/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.310 -107.190
CH3CH2SH ethanethiol rCH 1.095 1.845 0.750
Ar2 Argon dimer rArAr 3.758 4.339 0.581
C3H6O 2-Propen-1-ol rOH 0.960 1.500 0.540
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.541 0.450
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.093 -0.447
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.094 -0.428
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.094 -0.402
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.500 0.389
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 1.410 0.323
CH3CH2SH ethanethiol rCC 1.528 1.845 0.317
C3H3NO Oxazole rCH 1.075 1.391 0.316
C4H8O2 Ethyl acetate rCO 1.203 1.511 0.308
AlP Aluminum monophosphide rAlP 2.400 2.093 -0.307
AlP Aluminum monophosphide rAlP 2.400 2.093 -0.307
AlP Aluminum monophosphide rAlP 2.400 2.093 -0.307
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.524 0.299
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
AlP Aluminum monophosphide rAlP 2.260 2.093 -0.167
AlP Aluminum monophosphide rAlP 2.260 2.093 -0.167
AlP Aluminum monophosphide rAlP 2.260 2.093 -0.167
AlP Aluminum monophosphide rAlP 2.400 2.236 -0.164
AlP Aluminum monophosphide rAlP 2.400 2.236 -0.164
AlP Aluminum monophosphide rAlP 2.400 2.236 -0.164
ClF3 Chlorine trifluoride rFCl 1.597 1.757 0.160
ClF3 Chlorine trifluoride rFCl 1.597 1.757 0.160
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
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
GaP Gallium monophosphide rPGa 2.110 2.243 0.133
GaP Gallium monophosphide rPGa 2.110 2.243 0.133
GaP Gallium monophosphide rPGa 2.110 2.243 0.133
GaP Gallium monophosphide rPGa 2.110 2.243 0.133
AlP Aluminum monophosphide rAlP 2.220 2.093 -0.127
AlP Aluminum monophosphide rAlP 2.220 2.093 -0.127
AlP Aluminum monophosphide rAlP 2.220 2.093 -0.127
C5H8O Cyclopentanone rCH 1.095 1.211 0.116
C3H3NO Oxazole rCN 1.395 1.294 -0.101
C12H8 biphenylene rCC 1.524 1.424 -0.100
CHCCH2CH3 1-Butyne rCC 1.457 1.540 0.083
C12H8 biphenylene rCC 1.432 1.509 0.077
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.673 0.070
C2 Carbon diatomic rCC 1.243 1.311 0.068
B2 Boron diatomic rBB 1.590 1.524 -0.066
ClF3 Chlorine trifluoride rFCl 1.697 1.757 0.060
ClF3 Chlorine trifluoride rFCl 1.697 1.757 0.060
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.596 0.057
CH2BrF Methane, bromofluoro- rCBr 1.915 1.970 0.055
BN boron nitride rBN 1.325 1.271 -0.054
ClF3 Chlorine trifluoride rFCl 1.597 1.651 0.054
ClF3 Chlorine trifluoride rFCl 1.597 1.651 0.054
Cl2 Chlorine diatomic rClCl 1.988 2.042 0.054
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
B2 Boron diatomic rBB 1.590 1.641 0.051
69 molecules.