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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/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.310 -107.190
Ar2 Argon dimer rArAr 3.758 5.360 1.602
CH3CH2SH ethanethiol rCH 1.095 1.847 0.752
C3H6O 2-Propen-1-ol rOH 0.960 1.500 0.540
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.540 0.449
Be2 Beryllium diatomic rBeBe 2.460 2.014 -0.446
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.100 -0.440
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.521 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.101 -0.421
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.101 -0.395
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.500 0.389
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
NH3NH3 Ammonia Dimer rCC 1.394 1.024 -0.370
NH3NH3 Ammonia Dimer rCC 1.389 1.026 -0.363
GaP Gallium monophosphide rPGa 2.450 2.115 -0.335
GaP Gallium monophosphide rPGa 2.450 2.115 -0.335
GaP Gallium monophosphide rPGa 2.450 2.115 -0.335
GaP Gallium monophosphide rPGa 2.450 2.115 -0.335
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.408 0.321
CH3CH2SH ethanethiol rCC 1.528 1.847 0.319
C3H3NO Oxazole rCH 1.075 1.392 0.317
C4H8O2 Ethyl acetate rCO 1.203 1.510 0.307
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.526 0.301
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
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
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.321 0.281
ClF3 Chlorine trifluoride rFCl 1.597 1.779 0.182
ClF3 Chlorine trifluoride rFCl 1.597 1.779 0.182
GaP Gallium monophosphide rPGa 2.450 2.272 -0.178
GaP Gallium monophosphide rPGa 2.450 2.272 -0.178
GaP Gallium monophosphide rPGa 2.450 2.272 -0.178
GaP Gallium monophosphide rPGa 2.450 2.272 -0.178
GaP Gallium monophosphide rPGa 2.110 2.272 0.162
GaP Gallium monophosphide rPGa 2.110 2.272 0.162
GaP Gallium monophosphide rPGa 2.110 2.272 0.162
GaP Gallium monophosphide rPGa 2.110 2.272 0.162
AlP Aluminum monophosphide rAlP 2.400 2.245 -0.155
AlP Aluminum monophosphide rAlP 2.400 2.245 -0.155
AlP Aluminum monophosphide rAlP 2.400 2.245 -0.155
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
GaP Gallium monophosphide rPGa 2.250 2.115 -0.135
GaP Gallium monophosphide rPGa 2.250 2.115 -0.135
GaP Gallium monophosphide rPGa 2.250 2.115 -0.135
GaP Gallium monophosphide rPGa 2.250 2.115 -0.135
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.112 -0.128
GaP Gallium monophosphide rPGa 2.240 2.115 -0.125
GaP Gallium monophosphide rPGa 2.240 2.115 -0.125
GaP Gallium monophosphide rPGa 2.240 2.115 -0.125
GaP Gallium monophosphide rPGa 2.240 2.115 -0.125
C5H8O Cyclopentanone rCH 1.095 1.209 0.114
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
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.702 0.099
C3H3NO Oxazole rCN 1.395 1.296 -0.099
C12H8 biphenylene rCC 1.524 1.426 -0.098
C12H8 biphenylene rCC 1.524 1.427 -0.097
ClF3 Chlorine trifluoride rFCl 1.697 1.779 0.082
ClF3 Chlorine trifluoride rFCl 1.697 1.779 0.082
CHCCH2CH3 1-Butyne rCC 1.457 1.538 0.081
C12H8 biphenylene rCC 1.432 1.512 0.080
C12H8 biphenylene rCC 1.432 1.512 0.080
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.109 0.079
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.615 0.076
C2 Carbon diatomic rCC 1.243 1.316 0.074
ClF3 Chlorine trifluoride rFCl 1.597 1.669 0.073
ClF3 Chlorine trifluoride rFCl 1.597 1.669 0.073
SiF3 Silicon trifluoride radical rFSi 1.565 1.637 0.072
F2SO Thionyl Fluoride rFS 1.585 1.657 0.072
Ne2+ Neon dimer cation rNeNe 1.765 1.836 0.071
SiF+ silicon monofluoride cation rFSi 1.527 1.597 0.071
GaAs Gallium arsenide rGaAs 2.530 2.600 0.070
AlCl Aluminum monochloride rAlCl 2.130 2.197 0.067
B2 Boron diatomic rBB 1.590 1.653 0.063
SiC silicon monocarbide rCSi 1.722 1.659 -0.063
SiF silicon monofluoride rSiF 1.604 1.665 0.061
Cl2 Chlorine diatomic rClCl 1.988 2.048 0.060
SCl2 Sulfur dichloride rSCl 2.014 2.073 0.059
BeCl2 Beryllium chloride rBeCl 1.750 1.809 0.059
GaAs Gallium arsenide rGaAs 2.530 2.588 0.058
B2 Boron diatomic rBB 1.590 1.532 -0.058
GaCl Gallium monochloride rClGa 2.202 2.258 0.057
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.461 0.056
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.082 0.056
SCl sulfur monochloride rSCl 1.975 2.031 0.056
SCl sulfur monochloride rSCl 1.975 2.031 0.056
CH2BrF Methane, bromofluoro- rCBr 1.915 1.970 0.055
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.651 0.055
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.055
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.055
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.768 0.055
PBr3 Phosphorus tribromide rPBr 2.220 2.274 0.054
BrO Bromine monoxide rOBr 1.718 1.772 0.054
BN boron nitride rBN 1.325 1.272 -0.053
SiH2Cl2 dichlorosilane rSiCl 2.033 2.085 0.052
SF5Cl sulfur chloropentafluoride rFS 1.576 1.628 0.052
CH3CHNOH Acetaldoxime rCC 1.550 1.498 -0.052
H2S2 Disulfane rSS 2.056 2.108 0.051
105 molecules.