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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-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2SH ethanethiol rCH 1.095 1.840 0.745
C3H6O 2-Propen-1-ol rOH 0.960 1.511 0.551
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.541 0.450
CH3CH2SH ethanethiol rCH 1.089 1.531 0.442
CH3CH2SH ethanethiol rCH 1.092 1.531 0.439
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.103 -0.437
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.105 -0.417
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.511 0.400
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.104 -0.392
Ar2 Argon dimer rArAr 3.758 4.131 0.373
C3H3NO Oxazole rCH 1.075 1.406 0.331
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.413 0.326
C4H8O2 Ethyl acetate rCO 1.203 1.515 0.312
CH3CH2SH ethanethiol rCC 1.528 1.840 0.312
GaP Gallium monophosphide rPGa 2.450 2.140 -0.310
GaP Gallium monophosphide rPGa 2.450 2.140 -0.310
GaP Gallium monophosphide rPGa 2.450 2.140 -0.310
GaP Gallium monophosphide rPGa 2.450 2.140 -0.310
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.531 0.306
CH3CH2SH ethanethiol rCS 1.820 1.531 -0.289
AlP Aluminum monophosphide rAlP 2.400 2.144 -0.256
AlP Aluminum monophosphide rAlP 2.400 2.144 -0.256
AlP Aluminum monophosphide rAlP 2.400 2.144 -0.256
ClF3 Chlorine trifluoride rFCl 1.597 1.810 0.213
ClF3 Chlorine trifluoride rFCl 1.597 1.810 0.213
GaP Gallium monophosphide rPGa 2.450 2.274 -0.176
GaP Gallium monophosphide rPGa 2.450 2.274 -0.176
GaP Gallium monophosphide rPGa 2.450 2.274 -0.176
GaP Gallium monophosphide rPGa 2.450 2.274 -0.176
GaP Gallium monophosphide rPGa 2.110 2.274 0.164
GaP Gallium monophosphide rPGa 2.110 2.274 0.164
GaP Gallium monophosphide rPGa 2.110 2.274 0.164
GaP Gallium monophosphide rPGa 2.110 2.274 0.164
AlP Aluminum monophosphide rAlP 2.400 2.263 -0.137
AlP Aluminum monophosphide rAlP 2.400 2.263 -0.137
AlP Aluminum monophosphide rAlP 2.400 2.263 -0.137
C5H8O Cyclopentanone rCH 1.095 1.217 0.122
AlP Aluminum monophosphide rAlP 2.260 2.144 -0.116
AlP Aluminum monophosphide rAlP 2.260 2.144 -0.116
AlP Aluminum monophosphide rAlP 2.260 2.144 -0.116
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.718 0.115
ClF3 Chlorine trifluoride rFCl 1.697 1.810 0.113
ClF3 Chlorine trifluoride rFCl 1.697 1.810 0.113
GaP Gallium monophosphide rPGa 2.250 2.140 -0.110
GaP Gallium monophosphide rPGa 2.250 2.140 -0.110
GaP Gallium monophosphide rPGa 2.250 2.140 -0.110
GaP Gallium monophosphide rPGa 2.250 2.140 -0.110
GaP Gallium monophosphide rPGa 2.240 2.140 -0.100
GaP Gallium monophosphide rPGa 2.240 2.140 -0.100
GaP Gallium monophosphide rPGa 2.240 2.140 -0.100
GaP Gallium monophosphide rPGa 2.240 2.140 -0.100
C2 Carbon diatomic rCC 1.243 1.341 0.098
C12H8 biphenylene rCC 1.432 1.523 0.091
C3H3NO Oxazole rCN 1.395 1.306 -0.090
C12H8 biphenylene rCC 1.524 1.439 -0.085
CHCCH2CH3 1-Butyne rCC 1.457 1.541 0.084
ClF3 Chlorine trifluoride rFCl 1.597 1.676 0.079
ClF3 Chlorine trifluoride rFCl 1.597 1.676 0.079
AlP Aluminum monophosphide rAlP 2.220 2.144 -0.076
AlP Aluminum monophosphide rAlP 2.220 2.144 -0.076
AlP Aluminum monophosphide rAlP 2.220 2.144 -0.076
SiF+ silicon monofluoride cation rFSi 1.527 1.600 0.074
B2 Boron diatomic rBB 1.590 1.660 0.070
SiF3 Silicon trifluoride radical rFSi 1.565 1.635 0.070
Cl2 Chlorine diatomic rClCl 1.988 2.054 0.066
SiF silicon monofluoride rSiF 1.604 1.670 0.065
SCl sulfur monochloride rSCl 1.975 2.039 0.064
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.603 0.064
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.468 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.759 0.062
ClF3 Chlorine trifluoride rFCl 1.697 1.759 0.062
LiCl lithium chloride rLiCl 2.021 2.081 0.061
SF Monosulfur monofluoride rSF 1.599 1.659 0.059
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.770 0.057
LiS Lithium monosulfide rLiS 2.150 2.206 0.056
HCNO fulminic acid rHC 1.027 1.081 0.054
H2S2 Disulfane rSS 2.056 2.109 0.053
GaAs Gallium arsenide rGaAs 2.530 2.581 0.051
78 molecules.