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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 PBEPBE/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.315 -107.185
CH3CH2SH ethanethiol rCH 1.095 1.849 0.754
CH3CH2SH ethanethiol rCH 1.095 1.844 0.749
C3H6O 2-Propen-1-ol rOH 0.960 1.498 0.538
Ne2 Neon dimer rNeNe 3.100 2.638 -0.462
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.542 0.451
C4H6O2 2,3-Butanedione rCH 1.114 1.560 0.446
Be2 Beryllium diatomic rBeBe 2.460 2.014 -0.446
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.099 -0.441
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.521 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.100 -0.422
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.534 0.421
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
Al2 Aluminum diatomic rAlAl 2.701 3.107 0.406
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.101 -0.395
Mg2 Magnesium diatomic rMgMg 3.891 3.500 -0.390
Mg2 Magnesium diatomic rMgMg 3.891 3.500 -0.390
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.498 0.387
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.394 1.023 -0.371
NH3NH3 Ammonia Dimer rCC 1.389 1.019 -0.370
NH3NH3 Ammonia Dimer rCC 1.389 1.027 -0.362
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.416 0.329
CH3CH2SH ethanethiol rCC 1.528 1.849 0.321
C4H8O2 1,3-Dioxane rCH 1.095 1.414 0.319
C3H3NO Oxazole rCH 1.075 1.393 0.318
CH3CH2SH ethanethiol rCC 1.528 1.844 0.316
AlP Aluminum monophosphide rAlP 2.400 2.087 -0.313
AlP Aluminum monophosphide rAlP 2.400 2.087 -0.313
AlP Aluminum monophosphide rAlP 2.400 2.087 -0.313
Be2 Beryllium diatomic rBeBe 2.460 2.150 -0.310
C4H8O2 Ethyl acetate rCO 1.203 1.511 0.308
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.528 0.303
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.522 -0.274
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.522 -0.274
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.290 0.250
Ar2 Argon dimer rArAr 3.758 3.997 0.239
B2 Boron diatomic rBB 1.590 1.374 -0.216
ClF3 Chlorine trifluoride rFCl 1.597 1.807 0.210
ClF3 Chlorine trifluoride rFCl 1.597 1.807 0.210
GaP Gallium monophosphide rPGa 2.450 2.249 -0.201
GaP Gallium monophosphide rPGa 2.450 2.249 -0.201
GaP Gallium monophosphide rPGa 2.450 2.249 -0.201
GaP Gallium monophosphide rPGa 2.450 2.249 -0.201
Si2 Silicon diatomic rSiSi 2.246 2.066 -0.180
Ne2+ Neon dimer cation rNeNe 1.765 1.941 0.176
AlP Aluminum monophosphide rAlP 2.260 2.087 -0.173
AlP Aluminum monophosphide rAlP 2.260 2.087 -0.173
AlP Aluminum monophosphide rAlP 2.260 2.087 -0.173
AlP Aluminum monophosphide rAlP 2.400 2.227 -0.173
AlP Aluminum monophosphide rAlP 2.400 2.227 -0.173
AlP Aluminum monophosphide rAlP 2.400 2.227 -0.173
CH3CH2O Ethoxy radical rCC 1.521 1.354 -0.167
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.092 -0.148
ClFO3 Perchloryl fluoride rFCl 1.598 1.744 0.146
ClNO2 Nitryl chloride rNCl 1.840 1.983 0.143
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.742 0.139
GaP Gallium monophosphide rPGa 2.110 2.249 0.139
GaP Gallium monophosphide rPGa 2.110 2.249 0.139
GaP Gallium monophosphide rPGa 2.110 2.249 0.139
GaP Gallium monophosphide rPGa 2.110 2.249 0.139
AlP Aluminum monophosphide rAlP 2.220 2.087 -0.133
AlP Aluminum monophosphide rAlP 2.220 2.087 -0.133
AlP Aluminum monophosphide rAlP 2.220 2.087 -0.133
C5H8O Cyclopentanone rCH 1.095 1.214 0.119
ClS2 Sulfur chloride rSCl 2.071 2.188 0.117
HClO4 perchloric acid rOCl 1.641 1.757 0.116
ClF3 Chlorine trifluoride rFCl 1.697 1.807 0.110
ClF3 Chlorine trifluoride rFCl 1.697 1.807 0.110
LiK Lithium Potassium rLiK 3.270 3.378 0.108
S2Cl2 Disulfur dichloride rSCl 2.057 2.165 0.108
ClF3 Chlorine trifluoride rFCl 1.597 1.702 0.105
ClF3 Chlorine trifluoride rFCl 1.597 1.702 0.105
BrF5 bromine pentafluoride rFBr 1.689 1.792 0.103
SOCl2 thionyl chloride rSCl 2.076 2.179 0.103
AlN Aluminum nitride rNAl 1.786 1.685 -0.102
He2+ helium dimer cation rHeHe 1.081 1.181 0.101
ZnS Zinc sulfide rSZn 2.046 2.146 0.099
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.129 0.099
K2 Potassium dimer rKK 3.905 4.002 0.097
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.809 0.096
C12H8 biphenylene rCC 1.524 1.429 -0.095
C12H8 biphenylene rCC 1.524 1.429 -0.095
C3H3NO Oxazole rCN 1.395 1.301 -0.095
BrF3 Bromine trifluoride rFBr 1.721 1.812 0.091
CH3OCl methyl hypochlorite rOCl 1.674 1.763 0.089
ClNO Nitrosyl chloride rNCl 1.975 2.063 0.088
CO Carbon monoxide rCO 1.128 1.216 0.088
N2O3 Dinitrogen trioxide rNN 1.864 1.950 0.086
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.623 0.084
CHCCH2CH3 1-Butyne rCC 1.457 1.541 0.084
SO2F2 Sulfuryl fluoride rFS 1.530 1.614 0.084
ClF3 Chlorine trifluoride rFCl 1.697 1.779 0.082
ClF3 Chlorine trifluoride rFCl 1.697 1.779 0.082
F2SO Thionyl Fluoride rFS 1.585 1.667 0.081
SiP Silicon monophosphide rSiP 2.078 1.997 -0.081
C12H8 biphenylene rCC 1.432 1.508 0.076
C12H8 biphenylene rCC 1.432 1.508 0.076
N2O4 Dinitrogen tetroxide rNN 1.782 1.858 0.076
C2 Carbon diatomic rCC 1.243 1.317 0.075
C2 Carbon diatomic rCC 1.243 1.317 0.075
OClO Chlorine dioxide rClO 1.470 1.543 0.074
OClO Chlorine dioxide rClO 1.470 1.543 0.074
MgOH magnesium hydroxide rMgO 1.767 1.841 0.074
MgOH magnesium hydroxide rMgO 1.767 1.841 0.074
SF4 Sulfur tetrafluoride rSF 1.545 1.617 0.072
HClO4 perchloric acid rOCl 1.404 1.475 0.071
H2SO4 Sulfuric acid rSO 1.574 1.645 0.071
Cl2 Chlorine diatomic rClCl 1.988 2.057 0.069
Cl2 Chlorine diatomic rClCl 1.988 2.057 0.069
Si2 Silicon diatomic rSiSi 2.246 2.178 -0.068
PCl5 Phosphorus pentachloride rPCl 2.124 2.192 0.068
CH3NO3 Methyl nitrate rNO 1.402 1.470 0.068
Al2 Aluminum diatomic rAlAl 2.701 2.769 0.067
Al2 Aluminum diatomic rAlAl 2.701 2.769 0.067
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.481 0.067
SiC silicon monocarbide rCSi 1.722 1.655 -0.067
SiC silicon monocarbide rCSi 1.722 1.655 -0.067
BrF5 bromine pentafluoride rFBr 1.774 1.841 0.067
ClF Chlorine monofluoride rFCl 1.628 1.694 0.066
SF4 Sulfur tetrafluoride rSF 1.646 1.712 0.066
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.661 0.065
SCl2 Sulfur dichloride rSCl 2.014 2.079 0.065
SCl2 Sulfur dichloride rSCl 2.014 2.079 0.065
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.845 0.064
ClFO3 Perchloryl fluoride rClO 1.400 1.464 0.064
Cl2+ chlorine diatomic cation rClCl 1.892 1.955 0.063
Cl2O Dichlorine monoxide rClO 1.696 1.758 0.063
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.866 0.062
BHCl2 Borane, dichloro- rBH 1.130 1.192 0.062
BrNO Nitrosyl bromide rNBr 2.140 2.201 0.061
SF2 sulfur difluoride rSF 1.587 1.649 0.061
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
SF6 Sulfur Hexafluoride rSF 1.561 1.622 0.061
BrF3 Bromine trifluoride rFBr 1.810 1.871 0.061
BrF Bromine monofluoride rFBr 1.759 1.820 0.061
FNO3 Fluorine nitrate rNO 1.507 1.568 0.061
HCO Formyl radical rCH 1.080 1.140 0.060
HCO Formyl radical rCH 1.080 1.140 0.060
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.520 -0.060
HOCl hypochlorous acid rClO 1.691 1.750 0.059
HPO HPO rPH 1.433 1.492 0.059
Cl3PO Phosphoryl chloride rPCl 1.989 2.048 0.059
GaAs Gallium arsenide rGaAs 2.530 2.589 0.059
SF5Cl sulfur chloropentafluoride rFS 1.576 1.634 0.058
B2 Boron diatomic rBB 1.590 1.532 -0.058
B2 Boron diatomic rBB 1.590 1.532 -0.058
PCl3 Phosphorus trichloride rPCl 2.043 2.101 0.058
PCl5 Phosphorus pentachloride rPCl 2.020 2.078 0.058
BrCl Bromine monochloride rClBr 2.136 2.194 0.058
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.465 0.058
SCl sulfur monochloride rSCl 1.975 2.032 0.057
SCl sulfur monochloride rSCl 1.975 2.032 0.057
SCl sulfur monochloride rSCl 1.975 2.032 0.057
CH2BrF Methane, bromofluoro- rCBr 1.915 1.972 0.057
GaAs Gallium arsenide rGaAs 2.530 2.586 0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
B2 Boron diatomic rBB 1.590 1.645 0.055
NaK Sodium Potassium rNaK 3.589 3.534 -0.055
CH3ONO Methyl nitrite rNO 1.398 1.453 0.055
NaOH sodium hydroxide rNaO 1.950 2.004 0.054
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.459 0.054
PF3 Phosphorus trifluoride rFP 1.561 1.615 0.054
PBr3 Phosphorus tribromide rPBr 2.220 2.274 0.054
CH3COCl Acetyl Chloride rCCl 1.798 1.852 0.054
AsF Arsenic monofluoride rFAs 1.736 1.790 0.054
AsF Arsenic monofluoride rFAs 1.736 1.790 0.054
SSO Disulfur monoxide rSS 1.884 1.938 0.054
CHF2Cl difluorochloromethane rCCl 1.747 1.800 0.053
SiF3 Silicon trifluoride radical rFSi 1.565 1.618 0.053
SF Monosulfur monofluoride rSF 1.599 1.652 0.053
SF Monosulfur monofluoride rSF 1.599 1.652 0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
HOBr Hypobromous acid rBrO 1.834 1.887 0.053
HOBr Hypobromous acid rBrO 1.834 1.887 0.053
TiH Titanium monohydride rHTi 1.785 1.732 -0.052
S8 Octasulfur rSS 2.059 2.111 0.052
HN3 hydrogen azide rNH 0.975 1.027 0.052
H2S2 Disulfane rSS 2.056 2.108 0.052
H2S2 Disulfane rSS 2.056 2.108 0.052
GaCl Gallium monochloride rClGa 2.202 2.253 0.052
BeCl2 Beryllium chloride rBeCl 1.750 1.801 0.051
AsF Arsenic monofluoride rFAs 1.736 1.787 0.051
PF5 Phosphorus pentafluoride rPF 1.534 1.585 0.051
GeF+ Germanium monofluoride cation rFGe 1.665 1.716 0.051
F3PO Phosphoryl fluoride rFP 1.524 1.575 0.051
PF+ phosphorus monofluoride cation rFP 1.500 1.551 0.051
FNO2 Nitryl fluoride rNF 1.467 1.518 0.051
195 molecules.