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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 B3LYP/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.314 -107.186
CH3CHNOH Acetaldoxime rOH 0.956 2.816 1.860
CH3CHCHCH3 2-Butene, (E)- rCC 1.508 3.066 1.558
CH3CHNOH Acetaldoxime rCH 1.085 2.092 1.007
CH3CHNOH Acetaldoxime rNO 1.408 2.267 0.859
CH3CH2SH ethanethiol rCH 1.095 1.854 0.759
CH3CH2SH ethanethiol rCH 1.095 1.848 0.753
Ar2 Argon dimer rArAr 3.758 4.339 0.581
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
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 1.096 -0.444
C4H6O2 2,3-Butanedione rCH 1.114 1.553 0.439
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
Ne2 Neon dimer rNeNe 3.100 3.536 0.436
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
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 1.098 -0.424
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.534 0.421
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
CH3CHCHCH3 2-Butene, (Z)- rCC 1.506 1.102 -0.404
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.098 -0.398
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.499 0.388
NH3NH3 Ammonia Dimer rCC 1.394 1.008 -0.386
NH3NH3 Ammonia Dimer rCC 1.394 1.018 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.020 -0.369
Al2 Aluminum diatomic rAlAl 2.701 3.066 0.365
GaP Gallium monophosphide rPGa 2.450 2.118 -0.332
GaP Gallium monophosphide rPGa 2.450 2.118 -0.332
GaP Gallium monophosphide rPGa 2.450 2.118 -0.332
GaP Gallium monophosphide rPGa 2.450 2.118 -0.332
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.414 0.327
CH3CH2SH ethanethiol rCC 1.528 1.854 0.326
CH3CH2SH ethanethiol rCC 1.528 1.848 0.320
C3H3NO Oxazole rCH 1.075 1.393 0.318
C4H8O2 1,3-Dioxane rCH 1.095 1.410 0.315
C4H8O2 Ethyl acetate rCO 1.203 1.508 0.305
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.527 0.302
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
AlP Aluminum monophosphide rAlP 2.400 2.110 -0.290
AlP Aluminum monophosphide rAlP 2.400 2.110 -0.290
AlP Aluminum monophosphide rAlP 2.400 2.110 -0.290
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.318 0.278
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.521 -0.275
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.522 -0.274
CH3CHCHCH3 2-Butene, (E)- rCC 1.347 1.096 -0.251
CH3CHCHCH3 2-Butene, (Z)- rCC 1.346 1.102 -0.244
ClF3 Chlorine trifluoride rFCl 1.597 1.777 0.180
ClF3 Chlorine trifluoride rFCl 1.597 1.777 0.180
Al2 Aluminum diatomic rAlAl 2.701 2.524 -0.177
Al2 Aluminum diatomic rAlAl 2.701 2.524 -0.177
GaP Gallium monophosphide rPGa 2.450 2.278 -0.172
GaP Gallium monophosphide rPGa 2.450 2.278 -0.172
GaP Gallium monophosphide rPGa 2.450 2.278 -0.172
GaP Gallium monophosphide rPGa 2.450 2.278 -0.172
GaP Gallium monophosphide rPGa 2.110 2.278 0.168
GaP Gallium monophosphide rPGa 2.110 2.278 0.168
GaP Gallium monophosphide rPGa 2.110 2.278 0.168
GaP Gallium monophosphide rPGa 2.110 2.278 0.168
Si2 Silicon diatomic rSiSi 2.246 2.081 -0.165
CH3CH2O Ethoxy radical rCC 1.521 1.369 -0.152
AlP Aluminum monophosphide rAlP 2.400 2.250 -0.150
AlP Aluminum monophosphide rAlP 2.400 2.250 -0.150
AlP Aluminum monophosphide rAlP 2.400 2.250 -0.150
AlP Aluminum monophosphide rAlP 2.260 2.110 -0.150
AlP Aluminum monophosphide rAlP 2.260 2.110 -0.150
AlP Aluminum monophosphide rAlP 2.260 2.110 -0.150
GaP Gallium monophosphide rPGa 2.250 2.118 -0.132
GaP Gallium monophosphide rPGa 2.250 2.118 -0.132
GaP Gallium monophosphide rPGa 2.250 2.118 -0.132
GaP Gallium monophosphide rPGa 2.250 2.118 -0.132
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.114 -0.126
GaP Gallium monophosphide rPGa 2.240 2.118 -0.122
GaP Gallium monophosphide rPGa 2.240 2.118 -0.122
GaP Gallium monophosphide rPGa 2.240 2.118 -0.122
GaP Gallium monophosphide rPGa 2.240 2.118 -0.122
C5H8O Cyclopentanone rCH 1.095 1.212 0.117
AlP Aluminum monophosphide rAlP 2.220 2.110 -0.110
AlP Aluminum monophosphide rAlP 2.220 2.110 -0.110
AlP Aluminum monophosphide rAlP 2.220 2.110 -0.110
C3H3NO Oxazole rCN 1.395 1.296 -0.099
HClO4 perchloric acid rOCl 1.641 1.740 0.099
C12H8 biphenylene rCC 1.524 1.426 -0.098
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.701 0.098
C12H8 biphenylene rCC 1.524 1.430 -0.094
CH3CHNOH Acetaldoxime rCN 1.276 1.369 0.093
SO2F2 Sulfuryl fluoride rFS 1.530 1.616 0.086
AlN Aluminum nitride rNAl 1.786 1.702 -0.084
ClS2 Sulfur chloride rSCl 2.071 2.155 0.084
CO Carbon monoxide rCO 1.128 1.211 0.082
CHCCH2CH3 1-Butyne rCC 1.457 1.539 0.082
C12H8 biphenylene rCC 1.432 1.513 0.081
HClO4 perchloric acid rOCl 1.404 1.484 0.080
ClF3 Chlorine trifluoride rFCl 1.697 1.777 0.080
ClF3 Chlorine trifluoride rFCl 1.697 1.777 0.080
F2SO Thionyl Fluoride rFS 1.585 1.665 0.080
SOCl2 thionyl chloride rSCl 2.076 2.155 0.079
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.107 0.077
AlCl Aluminum monochloride rAlCl 2.130 2.208 0.077
Ne2+ Neon dimer cation rNeNe 1.765 1.841 0.076
S2Cl2 Disulfur dichloride rSCl 2.057 2.133 0.076
C12H8 biphenylene rCC 1.432 1.507 0.075
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.613 0.074
C2 Carbon diatomic rCC 1.243 1.316 0.073
C2 Carbon diatomic rCC 1.243 1.316 0.073
SiP Silicon monophosphide rSiP 2.078 2.004 -0.073
GaAs Gallium arsenide rGaAs 2.530 2.601 0.071
OClO Chlorine dioxide rClO 1.470 1.541 0.071
OClO Chlorine dioxide rClO 1.470 1.541 0.071
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.784 0.071
GaCl Gallium monochloride rClGa 2.202 2.271 0.070
PF3 Phosphorus trifluoride rFP 1.561 1.630 0.069
ClNO2 Nitryl chloride rNCl 1.840 1.908 0.068
SF4 Sulfur tetrafluoride rSF 1.545 1.613 0.068
SiF3 Silicon trifluoride radical rFSi 1.565 1.633 0.068
BrF5 bromine pentafluoride rFBr 1.689 1.756 0.067
PF+ phosphorus monofluoride cation rFP 1.500 1.567 0.067
GaAs Gallium arsenide rGaAs 2.530 2.597 0.067
SiF2 Silicon difluoride rFSi 1.590 1.656 0.066
SiF silicon monofluoride rSiF 1.604 1.670 0.065
SiF silicon monofluoride rSiF 1.604 1.670 0.065
BC boron monocarbide rBC 1.491 1.427 -0.065
PF phosphorus monofluoride rFP 1.593 1.656 0.064
SiCl Clorosilylidyne rSiCl 2.061 2.125 0.064
SF4 Sulfur tetrafluoride rSF 1.646 1.710 0.064
B2 Boron diatomic rBB 1.590 1.653 0.063
B2 Boron diatomic rBB 1.590 1.653 0.063
SiC silicon monocarbide rCSi 1.722 1.660 -0.062
SiC silicon monocarbide rCSi 1.722 1.660 -0.062
SF2 sulfur difluoride rSF 1.587 1.649 0.062
ClF3 Chlorine trifluoride rFCl 1.697 1.758 0.062
ClF3 Chlorine trifluoride rFCl 1.697 1.758 0.062
SiF+ silicon monofluoride cation rFSi 1.527 1.588 0.061
SiF+ silicon monofluoride cation rFSi 1.527 1.588 0.061
PCl3 Phosphorus trichloride rPCl 2.043 2.104 0.061
GeCl Germanium monochloride rClGe 2.164 2.225 0.061
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.519 -0.061
BHCl2 Borane, dichloro- rBH 1.130 1.190 0.060
SiH3F monofluorosilane rSiF 1.595 1.655 0.060
ClF3 Chlorine trifluoride rFCl 1.597 1.657 0.060
ClF3 Chlorine trifluoride rFCl 1.597 1.657 0.060
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.656 0.060
HClO4 perchloric acid rOCl 1.414 1.474 0.060
B2 Boron diatomic rBB 1.590 1.531 -0.059
B2 Boron diatomic rBB 1.590 1.531 -0.059
Cl2 Chlorine diatomic rClCl 1.988 2.047 0.059
Cl2 Chlorine diatomic rClCl 1.988 2.046 0.058
PF phosphorus monofluoride rFP 1.593 1.651 0.058
SCl2 Sulfur dichloride rSCl 2.014 2.072 0.058
SCl2 Sulfur dichloride rSCl 2.014 2.072 0.058
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.084 0.058
BeCl2 Beryllium chloride rBeCl 1.750 1.808 0.058
SF6 Sulfur Hexafluoride rSF 1.561 1.617 0.057
PBr3 Phosphorus tribromide rPBr 2.220 2.276 0.056
SiCl2 Dichlorosilylene rSiCl 2.076 2.132 0.056
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.461 0.056
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.540 0.055
Cl2+ chlorine diatomic cation rClCl 1.892 1.947 0.055
SiH2Cl2 dichlorosilane rSiCl 2.033 2.088 0.055
SiH2Cl2 dichlorosilane rSiCl 2.033 2.088 0.055
SCl sulfur monochloride rSCl 1.975 2.030 0.055
SiH3Cl chlorosilane rSiCl 2.051 2.106 0.055
SCl sulfur monochloride rSCl 1.975 2.030 0.055
SCl sulfur monochloride rSCl 1.975 2.030 0.055
BN boron nitride rBN 1.325 1.270 -0.055
BN boron nitride rBN 1.325 1.270 -0.055
SF5Cl sulfur chloropentafluoride rFS 1.576 1.631 0.055
BrCl Bromine monochloride rClBr 2.136 2.190 0.054
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.092 0.054
SiHCl3 Trichlorosilane rSiCl 2.020 2.074 0.054
Br2 Bromine diatomic rBrBr 2.281 2.335 0.054
SO3 Sulfur trioxide rSO 1.418 1.471 0.054
PCl phosphorus chloride rPCl 2.018 2.071 0.053
SF Monosulfur monofluoride rSF 1.599 1.653 0.053
SF Monosulfur monofluoride rSF 1.599 1.653 0.053
H2S2 Disulfane rSS 2.056 2.109 0.053
H2S2 Disulfane rSS 2.056 2.109 0.053
HCO Formyl radical rCH 1.080 1.133 0.053
HCO Formyl radical rCH 1.080 1.133 0.053
S2Cl2 Disulfur dichloride rSS 1.931 1.983 0.052
SO2 Sulfur dioxide rSO 1.432 1.484 0.052
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
SSO Disulfur monoxide rSS 1.884 1.935 0.051
AsCl3 Arsenous trichloride rClAs 2.166 2.216 0.050
188 molecules.