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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 BLYP/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.332 -107.168
Ar2 Argon dimer rArAr 3.758 6.847 3.089
CH3CH2SH ethanethiol rCH 1.095 1.875 0.780
CH3CH2SH ethanethiol rCH 1.095 1.869 0.774
C3H6O 2-Propen-1-ol rOH 0.960 1.508 0.548
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.556 0.465
C4H6O2 2,3-Butanedione rCH 1.114 1.570 0.456
CH3CH2SH ethanethiol rCH 1.089 1.538 0.449
CH3CH2SH ethanethiol rCH 1.089 1.538 0.449
CH3CH2SH ethanethiol rCH 1.092 1.538 0.446
CH3CH2SH ethanethiol rCH 1.092 1.538 0.446
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.533 0.441
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.099 -0.441
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.548 0.435
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.543 0.430
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.101 -0.421
Al2 Aluminum diatomic rAlAl 2.701 3.111 0.410
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.510 0.399
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.101 -0.395
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.394 1.025 -0.369
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.027 -0.362
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
CH3CH2SH ethanethiol rCC 1.528 1.875 0.347
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.433 0.346
CH3CH2SH ethanethiol rCC 1.528 1.869 0.341
C4H8O2 1,3-Dioxane rCH 1.095 1.429 0.334
C3H3NO Oxazole rCH 1.075 1.404 0.328
C4H8O2 Ethyl acetate rCO 1.203 1.522 0.319
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.542 0.317
Be2 Beryllium diatomic rBeBe 2.460 2.147 -0.313
Be2 Beryllium diatomic rBeBe 2.460 2.147 -0.313
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
CH3CH2SH ethanethiol rCS 1.820 1.538 -0.282
CH3CH2SH ethanethiol rCS 1.820 1.538 -0.282
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.318 0.278
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.533 -0.263
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.533 -0.263
ClF3 Chlorine trifluoride rFCl 1.597 1.816 0.219
ClF3 Chlorine trifluoride rFCl 1.597 1.816 0.219
B2 Boron diatomic rBB 1.590 1.386 -0.204
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
ClFO3 Perchloryl fluoride rFCl 1.598 1.777 0.179
Ne2+ Neon dimer cation rNeNe 1.765 1.936 0.171
Al2 Aluminum diatomic rAlAl 2.701 2.534 -0.167
Al2 Aluminum diatomic rAlAl 2.701 2.534 -0.167
HClO4 perchloric acid rOCl 1.641 1.803 0.162
CaCl calcium monochloride rClCa 2.437 2.596 0.160
Si2 Silicon diatomic rSiSi 2.246 2.088 -0.158
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.759 0.156
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 2.110 -0.150
AlP Aluminum monophosphide rAlP 2.260 2.110 -0.150
AlP Aluminum monophosphide rAlP 2.260 2.110 -0.150
ClS2 Sulfur chloride rSCl 2.071 2.219 0.148
CH3CH2O Ethoxy radical rCC 1.521 1.373 -0.148
CaOH Calcium monohydroxide rOCa 1.976 2.120 0.144
AlP Aluminum monophosphide rAlP 2.400 2.256 -0.144
AlP Aluminum monophosphide rAlP 2.400 2.256 -0.144
AlP Aluminum monophosphide rAlP 2.400 2.256 -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 2.240 2.096 -0.144
ClNO2 Nitryl chloride rNCl 1.840 1.981 0.141
CaF Calcium monofluoride rFCa 1.967 2.106 0.139
GaP Gallium monophosphide rPGa 2.110 2.247 0.137
GaP Gallium monophosphide rPGa 2.110 2.247 0.137
GaP Gallium monophosphide rPGa 2.110 2.247 0.137
GaP Gallium monophosphide rPGa 2.110 2.247 0.137
S2Cl2 Disulfur dichloride rSCl 2.057 2.193 0.136
N2O4 Dinitrogen tetroxide rNN 1.782 1.918 0.136
CaH Calcium monohydride rHCa 2.003 2.137 0.135
CaH Calcium monohydride rHCa 2.003 2.137 0.135
C5H8O Cyclopentanone rCH 1.095 1.227 0.132
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.110 -0.130
SOCl2 thionyl chloride rSCl 2.076 2.204 0.128
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.157 0.127
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.836 0.123
N2O3 Dinitrogen trioxide rNN 1.864 1.985 0.121
ClF3 Chlorine trifluoride rFCl 1.697 1.816 0.119
ClF3 Chlorine trifluoride rFCl 1.697 1.816 0.119
LiK Lithium Potassium rLiK 3.270 3.389 0.119
ClF3 Chlorine trifluoride rFCl 1.597 1.708 0.111
ClF3 Chlorine trifluoride rFCl 1.597 1.708 0.111
BrF5 bromine pentafluoride rFBr 1.689 1.800 0.111
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
SO2F2 Sulfuryl fluoride rFS 1.530 1.638 0.108
Ne2 Neon dimer rNeNe 3.100 3.207 0.107
CH3OCl methyl hypochlorite rOCl 1.674 1.780 0.106
F2SO Thionyl Fluoride rFS 1.585 1.690 0.104
He2+ helium dimer cation rHeHe 1.081 1.185 0.104
KF Potassium Fluoride rKF 2.171 2.275 0.104
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.641 0.102
KCl Potassium Chloride rKCl 2.667 2.769 0.102
CO Carbon monoxide rCO 1.128 1.229 0.101
ClF3 Chlorine trifluoride rFCl 1.697 1.796 0.099
ClF3 Chlorine trifluoride rFCl 1.697 1.796 0.099
H2SO4 Sulfuric acid rSO 1.574 1.672 0.098
HClO4 perchloric acid rOCl 1.404 1.502 0.098
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.901 0.098
CHCCH2CH3 1-Butyne rCC 1.457 1.554 0.097
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.877 0.096
OClO Chlorine dioxide rClO 1.470 1.566 0.096
OClO Chlorine dioxide rClO 1.470 1.566 0.096
BrF3 Bromine trifluoride rFBr 1.721 1.816 0.095
Cl2 Chlorine diatomic rClCl 1.988 2.083 0.095
Cl2 Chlorine diatomic rClCl 1.988 2.082 0.094
FNO2 Nitryl fluoride rNF 1.467 1.560 0.093
BrF5 bromine pentafluoride rFBr 1.774 1.866 0.092
K2 Potassium dimer rKK 3.905 3.996 0.091
ClFO3 Perchloryl fluoride rClO 1.400 1.490 0.090
PCl5 Phosphorus pentachloride rPCl 2.124 2.214 0.090
SF4 Sulfur tetrafluoride rSF 1.545 1.635 0.090
AlN Aluminum nitride rNAl 1.786 1.698 -0.089
Cl2+ chlorine diatomic cation rClCl 1.892 1.980 0.089
SCl2 Sulfur dichloride rSCl 2.014 2.102 0.088
SCl2 Sulfur dichloride rSCl 2.014 2.102 0.088
C12H8 biphenylene rCC 1.524 1.436 -0.088
C12H8 biphenylene rCC 1.524 1.437 -0.087
MgOH magnesium hydroxide rMgO 1.767 1.854 0.087
MgOH magnesium hydroxide rMgO 1.767 1.854 0.087
C3H3NO Oxazole rCN 1.395 1.309 -0.087
KBr Potassium Bromide rKBr 2.821 2.907 0.086
C12H8 biphenylene rCC 1.432 1.518 0.086
C12H8 biphenylene rCC 1.432 1.518 0.086
SF4 Sulfur tetrafluoride rSF 1.646 1.732 0.086
CH3NO3 Methyl nitrate rNO 1.402 1.487 0.085
FNO3 Fluorine nitrate rNO 1.507 1.592 0.085
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.680 0.084
PCl5 Phosphorus pentachloride rPCl 2.020 2.104 0.084
BrF3 Bromine trifluoride rFBr 1.810 1.893 0.083
PCl3 Phosphorus trichloride rPCl 2.043 2.125 0.082
Cl3PO Phosphoryl chloride rPCl 1.989 2.071 0.082
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.872 0.082
BrCl Bromine monochloride rClBr 2.136 2.217 0.081
C2 Carbon diatomic rCC 1.243 1.324 0.081
C2 Carbon diatomic rCC 1.243 1.324 0.081
FNO Nitrosyl fluoride rNF 1.512 1.593 0.081
SF6 Sulfur Hexafluoride rSF 1.561 1.641 0.080
SCl sulfur monochloride rSCl 1.975 2.055 0.080
SCl sulfur monochloride rSCl 1.975 2.055 0.080
SCl sulfur monochloride rSCl 1.975 2.055 0.080
ClNO Nitrosyl chloride rNCl 1.975 2.054 0.079
SF2 sulfur difluoride rSF 1.587 1.667 0.079
Cl2O Dichlorine monoxide rClO 1.696 1.775 0.079
CH3ONO Methyl nitrite rNO 1.398 1.476 0.078
CH2CHCHClCH3 1-Butene, 3-chloro- rCCl 1.813 1.890 0.077
SF5Cl sulfur chloropentafluoride rFS 1.576 1.653 0.077
S8 Octasulfur rSS 2.059 2.135 0.076
ClF Chlorine monofluoride rFCl 1.628 1.704 0.076
HClO4 perchloric acid rOCl 1.414 1.490 0.076
H2S2 Disulfane rSS 2.056 2.132 0.075
H2S2 Disulfane rSS 2.056 2.132 0.075
HOCl hypochlorous acid rClO 1.691 1.766 0.075
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.479 0.074
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.488 0.074
SSO Disulfur monoxide rSS 1.884 1.958 0.074
Si2 Silicon diatomic rSiSi 2.246 2.320 0.074
Br2 Bromine diatomic rBrBr 2.281 2.355 0.074
PF3 Phosphorus trifluoride rFP 1.561 1.635 0.074
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.481 0.074
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.872 0.073
AsCl3 Arsenous trichloride rClAs 2.166 2.238 0.073
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.110 0.072
GaF Gallium monofluoride rFGa 1.774 1.846 0.072
S2 Sulfur diatomic rSS 1.889 1.959 0.070
CH2BrF Methane, bromofluoro- rCBr 1.915 1.985 0.070
SF Monosulfur monofluoride rSF 1.599 1.670 0.070
SF Monosulfur monofluoride rSF 1.599 1.670 0.070
CH3CHCl2 Ethane, 1,1-dichloro- rCCl 1.766 1.835 0.069
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.849 0.069
CH3COCl Acetyl Chloride rCCl 1.798 1.867 0.069
CCl2 dichloromethylene rCCl 1.711 1.780 0.068
PF+ phosphorus monofluoride cation rFP 1.500 1.569 0.068
PF phosphorus monofluoride rFP 1.593 1.660 0.068
GeF+ Germanium monofluoride cation rFGe 1.665 1.733 0.068
AlCl Aluminum monochloride rAlCl 2.130 2.198 0.068
GeCl Germanium monochloride rClGe 2.164 2.231 0.067
S2 Sulfur diatomic rSS 1.889 1.957 0.067
S2 Sulfur diatomic rSS 1.889 1.957 0.067
P2H4 H2PPH2 rPP 2.219 2.287 0.067
HNO3 Nitric acid rNO 1.406 1.473 0.067
PCl phosphorus chloride rPCl 2.018 2.085 0.067
PBr3 Phosphorus tribromide rPBr 2.220 2.287 0.067
HOBr Hypobromous acid rBrO 1.834 1.901 0.067
HOBr Hypobromous acid rBrO 1.834 1.901 0.067
SiF3 Silicon trifluoride radical rFSi 1.565 1.632 0.067
SiCl Clorosilylidyne rSiCl 2.061 2.128 0.066
F3PO Phosphoryl fluoride rFP 1.524 1.590 0.066
BrF Bromine monofluoride rFBr 1.759 1.825 0.066
C2H6O2S Dimethyl sulfone rCS 1.777 1.843 0.066
SiF2 Silicon difluoride rFSi 1.590 1.656 0.066
GaCl Gallium monochloride rClGa 2.202 2.267 0.065
CH3CCl3 Ethane, 1,1,1-trichloro- rCCl 1.767 1.832 0.065
GeF Germanium monofluoride rFGe 1.745 1.810 0.065
F3NO Nitrogen trifluoride oxide rNF 1.431 1.496 0.065
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.141 0.065
C2H6O2S Dimethyl sulfone rSO 1.431 1.495 0.064
PF5 Phosphorus pentafluoride rPF 1.534 1.598 0.064
SiF silicon monofluoride rSiF 1.604 1.668 0.064
SiF silicon monofluoride rSiF 1.604 1.668 0.064
SO3 Sulfur trioxide rSO 1.418 1.481 0.064
NF3 Nitrogen trifluoride rNF 1.365 1.428 0.063
PF phosphorus monofluoride rFP 1.593 1.655 0.063
MgCl magnesium monochloride rMgCl 2.199 2.262 0.063
HNO2 Nitrous acid rNO 1.442 1.504 0.062
B2 Boron diatomic rBB 1.590 1.652 0.062
BeCl2 Beryllium chloride rBeCl 1.750 1.812 0.062
Se2 Selenium diatomic rSeSe 2.166 2.228 0.062
CH3CH2Cl Ethyl chloride rCCl 1.789 1.850 0.062
SO Sulfur monoxide rSO 1.481 1.542 0.061
SO Sulfur monoxide rSO 1.481 1.542 0.061
C2H5Br Ethyl bromide rCBr 1.950 2.011 0.061
SiCl2 Dichlorosilylene rSiCl 2.076 2.137 0.061
AlF Aluminum monofluoride rAlF 1.654 1.715 0.061
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.087 0.061
NCl nitrogen monochloride rNCl 1.611 1.672 0.061
SO Sulfur monoxide rSO 1.481 1.542 0.061
SO Sulfur monoxide rSO 1.481 1.542 0.061
SO Sulfur monoxide rSO 1.481 1.542 0.061
SO Sulfur monoxide rSO 1.481 1.542 0.061
SO2 Sulfur dioxide rSO 1.432 1.493 0.061
SiP Silicon monophosphide rSiP 2.078 2.017 -0.061
SSO Disulfur monoxide rSO 1.456 1.517 0.061
CHF2Cl difluorochloromethane rCCl 1.747 1.807 0.060
C4H6S Thiophene, 2,5-dihydro- rCS 1.816 1.876 0.060
SiF+ silicon monofluoride cation rFSi 1.527 1.587 0.060
SiF+ silicon monofluoride cation rFSi 1.527 1.587 0.060
BHCl2 Borane, dichloro- rBH 1.130 1.190 0.060
Se2 Selenium diatomic rSeSe 2.166 2.225 0.059
Se2 Selenium diatomic rSeSe 2.166 2.225 0.059
N2F2 (Z)-Difluorodiazene rNF 1.384 1.443 0.059
CH3CCl2CH3 Propane, 2,2-dichloro- rCCl 1.799 1.858 0.059
CF2Cl2 difluorodichloromethane rCCl 1.744 1.802 0.058
NaK Sodium Potassium rNaK 3.589 3.531 -0.058
CH3COF Acetyl fluoride rCF 1.348 1.406 0.058
GeCl2 Germanium dichloride rClGe 2.186 2.244 0.058
BrO Bromine monoxide rOBr 1.718 1.775 0.058
CH2SHCH2SH 1,2-Ethanedithiol rCS 1.819 1.876 0.057
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.861 0.057
Li2 Lithium diatomic rLiLi 2.673 2.730 0.057
Li2 Lithium diatomic rLiLi 2.673 2.730 0.057
AsF Arsenic monofluoride rFAs 1.736 1.793 0.057
AsF Arsenic monofluoride rFAs 1.736 1.793 0.057
CH2CHCH2CH2Cl 1-Butene, 4-chloro- rCCl 1.794 1.851 0.057
SeS Selenium monosulfide rSSe 2.037 2.094 0.057
CHFClBr fluorochlorobromomethane rCCl 1.745 1.802 0.057
HCO Formyl radical rCH 1.080 1.137 0.057
HCO Formyl radical rCH 1.080 1.137 0.057
C6H5Cl chlorobenzene rCCl 1.725 1.782 0.057
CH2FCl fluorochloromethane rCCl 1.762 1.819 0.057
MgF Magnesium monofluoride rMgF 1.750 1.806 0.056
CH3Br methyl bromide rCBr 1.934 1.990 0.056
SiC silicon monocarbide rCSi 1.722 1.666 -0.056
SiC silicon monocarbide rCSi 1.722 1.666 -0.056
CH3OCl methyl hypochlorite rCO 1.389 1.445 0.056
SiHCl3 Trichlorosilane rSiCl 2.020 2.076 0.056
HN3 hydrogen azide rNH 0.975 1.031 0.056
LiO lithium oxide rLiO 1.688 1.633 -0.056
LiO lithium oxide rLiO 1.688 1.633 -0.056
CH2ClCHClCH3 Propane, 1,2-dichloro- rCCl 1.793 1.848 0.055
ClCOClCO Oxalyl chloride rCCl 1.744 1.799 0.055
F2SO Thionyl Fluoride rOS 1.413 1.468 0.055
HPO HPO rPH 1.433 1.488 0.055
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.476 0.055
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.476 0.055
C3H7SH 1-Propanethiol rCS 1.820 1.875 0.055
CH2ClCHCl2 1,1,2-trichloroethane rCCl 1.776 1.831 0.055
CH3CH2SH ethanethiol rCS 1.820 1.875 0.055
PCl phosphorus chloride rPCl 2.018 2.072 0.054
CCl carbon monochloride rCCl 1.649 1.704 0.054
CCl carbon monochloride rCCl 1.649 1.704 0.054
SiH3F monofluorosilane rSiF 1.595 1.649 0.054
SiH2Cl2 dichlorosilane rSiCl 2.033 2.087 0.054
SiH2Cl2 dichlorosilane rSiCl 2.033 2.087 0.054
KH Potassium hydride rHK 2.243 2.297 0.054
CH2CCl2 Ethene, 1,1-dichloro- rCCl 1.710 1.764 0.054
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.844 0.054
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.539 0.054
SO2F2 Sulfuryl fluoride rOS 1.405 1.458 0.053
CHFClBr fluorochlorobromomethane rCBr 1.928 1.981 0.053
PF5 Phosphorus pentafluoride rFP 1.577 1.629 0.052
AsF Arsenic monofluoride rFAs 1.736 1.788 0.052
C4H6 1-Methylcyclopropene rCC 1.476 1.528 0.052
B2 Boron diatomic rBB 1.590 1.538 -0.052
B2 Boron diatomic rBB 1.590 1.538 -0.052
SiH3Cl chlorosilane rSiCl 2.051 2.102 0.052
CBrCl3 Methane, bromotrichloro- rCBr 1.944 1.995 0.051
CCl2O Phosgene rCCl 1.737 1.788 0.051
C3H8O2 1,3-Propanediol rCO 1.410 1.461 0.051
SiF4 Silicon tetrafluoride rSiF 1.554 1.605 0.051
CH3SSCH3 Disulfide, dimethyl rCS 1.810 1.860 0.050
307 molecules.