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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/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
ClS2 Sulfur chloride rSS 1.906 3.596 1.690
VO Vanadium monoxide rVO 1.589 0.765 -0.825
CH3CH2SH ethanethiol rCH 1.095 1.852 0.757
CH3CH2SH ethanethiol rCH 1.095 1.846 0.751
Ne2 Neon dimer rNeNe 3.100 2.556 -0.544
C3H6O 2-Propen-1-ol rOH 0.960 1.501 0.541
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.541 0.450
C4H6O2 2,3-Butanedione rCH 1.114 1.555 0.441
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
Be2 Beryllium diatomic rBeBe 2.460 2.024 -0.436
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.107 -0.433
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.522 0.430
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.533 0.420
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.108 -0.414
Al2 Aluminum diatomic rAlAl 2.701 3.106 0.404
Mg2 Magnesium diatomic rMgMg 3.891 3.500 -0.391
Mg2 Magnesium diatomic rMgMg 3.891 3.500 -0.391
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.500 0.389
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.110 -0.386
NH3NH3 Ammonia Dimer rCC 1.394 1.017 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
NH3NH3 Ammonia Dimer rCC 1.394 1.032 -0.362
NH3NH3 Ammonia Dimer rCC 1.389 1.035 -0.354
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.413 0.326
CH3CH2SH ethanethiol rCC 1.528 1.852 0.324
C3H3NO Oxazole rCH 1.075 1.395 0.320
C4H8O2 1,3-Dioxane rCH 1.095 1.414 0.319
CH3CH2SH ethanethiol rCC 1.528 1.846 0.318
C4H8O2 Ethyl acetate rCO 1.203 1.512 0.309
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.531 0.306
Be2 Beryllium diatomic rBeBe 2.460 2.162 -0.298
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.322 0.282
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.523 -0.273
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.524 -0.272
ClF3 Chlorine trifluoride rFCl 1.597 1.798 0.202
ClF3 Chlorine trifluoride rFCl 1.597 1.798 0.202
B2 Boron diatomic rBB 1.590 1.391 -0.199
Al2 Aluminum diatomic rAlAl 2.701 2.505 -0.197
Al2 Aluminum diatomic rAlAl 2.701 2.505 -0.197
CH3CH2O Ethoxy radical rCC 1.521 1.353 -0.168
Si2 Silicon diatomic rSiSi 2.246 2.083 -0.163
Ne2+ Neon dimer cation rNeNe 1.765 1.914 0.149
ClFO3 Perchloryl fluoride rFCl 1.598 1.739 0.141
ClNO2 Nitryl chloride rNCl 1.840 1.972 0.132
C5H8O Cyclopentanone rCH 1.095 1.219 0.124
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.117 -0.123
HClO4 perchloric acid rOCl 1.641 1.763 0.122
SO2F2 Sulfuryl fluoride rFS 1.530 1.635 0.105
ClF3 Chlorine trifluoride rFCl 1.597 1.700 0.103
ClF3 Chlorine trifluoride rFCl 1.597 1.700 0.103
ClF3 Chlorine trifluoride rFCl 1.697 1.798 0.102
ClF3 Chlorine trifluoride rFCl 1.697 1.798 0.102
BrF5 bromine pentafluoride rFBr 1.689 1.790 0.101
CO Carbon monoxide rCO 1.128 1.223 0.095
SOCl2 thionyl chloride rSCl 2.076 2.170 0.094
H2SO4 Sulfuric acid rSO 1.574 1.668 0.094
He2+ helium dimer cation rHeHe 1.081 1.174 0.093
F2SO Thionyl Fluoride rFS 1.585 1.678 0.092
C12H8 biphenylene rCC 1.524 1.433 -0.091
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.120 0.090
C3H3NO Oxazole rCN 1.395 1.306 -0.090
SF4 Sulfur tetrafluoride rSF 1.545 1.634 0.089
HClO4 perchloric acid rOCl 1.404 1.493 0.089
S2Cl2 Disulfur dichloride rSCl 2.057 2.146 0.089
BrF3 Bromine trifluoride rFBr 1.721 1.810 0.089
OClO Chlorine dioxide rClO 1.470 1.557 0.087
OClO Chlorine dioxide rClO 1.470 1.557 0.087
CH3OCl methyl hypochlorite rOCl 1.674 1.761 0.087
AlN Aluminum nitride rNAl 1.786 1.700 -0.086
SiF3 Silicon trifluoride radical rFSi 1.565 1.650 0.085
C2 Carbon diatomic rCC 1.243 1.327 0.084
C2 Carbon diatomic rCC 1.243 1.327 0.084
CHCCH2CH3 1-Butyne rCC 1.457 1.540 0.083
ClFO3 Perchloryl fluoride rClO 1.400 1.482 0.082
PF+ phosphorus monofluoride cation rFP 1.500 1.582 0.082
F3PO Phosphoryl fluoride rFP 1.524 1.604 0.080
C12H8 biphenylene rCC 1.432 1.511 0.079
SiF2 Silicon difluoride rFSi 1.590 1.669 0.079
BHCl2 Borane, dichloro- rBH 1.130 1.206 0.076
PF5 Phosphorus pentafluoride rPF 1.534 1.610 0.076
PO- phosphorus monoxide anion rOP 1.540 1.615 0.075
SiF silicon monofluoride rSiF 1.604 1.679 0.074
SiF silicon monofluoride rSiF 1.604 1.679 0.074
N2O3 Dinitrogen trioxide rNN 1.864 1.938 0.074
HPO HPO rPH 1.433 1.506 0.073
ClF3 Chlorine trifluoride rFCl 1.697 1.769 0.073
ClF3 Chlorine trifluoride rFCl 1.697 1.769 0.073
Cl3PO Phosphoryl chloride rPCl 1.989 2.061 0.072
AlCl Aluminum monochloride rAlCl 2.130 2.202 0.071
SiF4 Silicon tetrafluoride rSiF 1.554 1.625 0.071
SF2 sulfur difluoride rSF 1.587 1.659 0.071
HCO Formyl radical rCH 1.080 1.151 0.071
HCO Formyl radical rCH 1.080 1.151 0.071
SF6 Sulfur Hexafluoride rSF 1.561 1.632 0.071
MgOH magnesium hydroxide rMgO 1.767 1.836 0.069
MgOH magnesium hydroxide rMgO 1.767 1.836 0.069
SiH3F monofluorosilane rSiF 1.595 1.663 0.069
SO2 Sulfur dioxide rSO 1.432 1.501 0.069
HClO4 perchloric acid rOCl 1.414 1.482 0.068
PCl5 Phosphorus pentachloride rPCl 2.020 2.088 0.068
Li2 Lithium diatomic rLiLi 2.673 2.741 0.068
Li2 Lithium diatomic rLiLi 2.673 2.741 0.068
PF phosphorus monofluoride rFP 1.593 1.661 0.068
C2H6O2S Dimethyl sulfone rSO 1.431 1.499 0.068
GaAs Gallium arsenide rGaAs 2.530 2.598 0.068
B2 Boron diatomic rBB 1.590 1.657 0.067
SSO Disulfur monoxide rSS 1.884 1.951 0.067
PF phosphorus monofluoride rFP 1.593 1.659 0.067
SF5Cl sulfur chloropentafluoride rFS 1.576 1.642 0.066
SiP Silicon monophosphide rSiP 2.078 2.011 -0.066
AlF Aluminum monofluoride rAlF 1.654 1.721 0.066
SO Sulfur monoxide rSO 1.481 1.547 0.066
SO Sulfur monoxide rSO 1.481 1.547 0.066
N2O4 Dinitrogen tetroxide rNN 1.782 1.848 0.066
CH3NO3 Methyl nitrate rNO 1.402 1.468 0.066
SF4 Sulfur tetrafluoride rSF 1.646 1.711 0.065
CH3CH(CH3)ONO Iso-propyl nitrite rON 1.414 1.479 0.065
SSO Disulfur monoxide rSO 1.456 1.520 0.064
SO Sulfur monoxide rSO 1.481 1.545 0.064
SO Sulfur monoxide rSO 1.481 1.545 0.064
SO Sulfur monoxide rSO 1.481 1.545 0.064
SO Sulfur monoxide rSO 1.481 1.545 0.064
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.844 0.063
BeCl2 Beryllium chloride rBeCl 1.750 1.813 0.063
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.866 0.063
ClF Chlorine monofluoride rFCl 1.628 1.690 0.062
F2SO Thionyl Fluoride rOS 1.413 1.475 0.062
SF Monosulfur monofluoride rSF 1.599 1.661 0.062
SF Monosulfur monofluoride rSF 1.599 1.661 0.062
PO2 Phosphorus dioxide rPO 1.467 1.528 0.061
Si2 Silicon diatomic rSiSi 2.246 2.307 0.061
Cl2O Dichlorine monoxide rClO 1.696 1.757 0.061
GaAs Gallium arsenide rGaAs 2.530 2.590 0.060
Cl2+ chlorine diatomic cation rClCl 1.892 1.951 0.060
HN3 hydrogen azide rNH 0.975 1.035 0.060
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.085 0.059
ClNO Nitrosyl chloride rNCl 1.975 2.034 0.059
SiCl Clorosilylidyne rSiCl 2.061 2.120 0.059
PF5 Phosphorus pentafluoride rFP 1.577 1.636 0.059
SO2F2 Sulfuryl fluoride rOS 1.405 1.464 0.059
BrF5 bromine pentafluoride rFBr 1.774 1.832 0.058
Cl2 Chlorine diatomic rClCl 1.988 2.046 0.058
Cl2 Chlorine diatomic rClCl 1.988 2.046 0.058
AlF3 Aluminum trifluoride rAlF 1.630 1.687 0.057
AlF3 Aluminum trifluoride rAlF 1.630 1.687 0.057
SCl2 Sulfur dichloride rSCl 2.014 2.071 0.057
SCl2 Sulfur dichloride rSCl 2.014 2.071 0.057
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.523 -0.057
FNO3 Fluorine nitrate rNO 1.507 1.564 0.057
GaCl Gallium monochloride rClGa 2.202 2.258 0.057
BrF Bromine monofluoride rFBr 1.759 1.815 0.056
CHF2Cl difluorochloromethane rCCl 1.747 1.803 0.056
S2 Sulfur diatomic rSS 1.889 1.945 0.056
PO Phosphorus monoxide rPO 1.476 1.532 0.056
CH3SOCH3 Dimethyl sulfoxide rCS 1.799 1.855 0.056
PO Phosphorus monoxide rPO 1.476 1.532 0.056
CH3CHNOH Acetaldoxime rCC 1.550 1.494 -0.056
SiCl2 Dichlorosilylene rSiCl 2.076 2.131 0.055
HCNO fulminic acid rHC 1.027 1.081 0.054
CH2 Methylene rCH 1.085 1.139 0.054
CH2 Methylene rCH 1.085 1.139 0.054
CH2 Methylene rCH 1.085 1.139 0.054
CH2 Methylene rCH 1.085 1.139 0.054
Ar2 Argon dimer rArAr 3.758 3.812 0.054
HOCl hypochlorous acid rClO 1.691 1.745 0.054
SiH2Cl2 dichlorosilane rSiCl 2.033 2.087 0.054
SiH2Cl2 dichlorosilane rSiCl 2.033 2.087 0.054
H2SO4 Sulfuric acid rSO 1.422 1.476 0.054
HCNO fulminic acid rHC 1.027 1.081 0.054
PBr3 Phosphorus tribromide rPBr 2.220 2.274 0.054
BrO Bromine monoxide rOBr 1.718 1.771 0.054
BrCl Bromine monochloride rClBr 2.136 2.190 0.054
AlCl3 Aluminum trichloride rAlCl 2.060 2.114 0.054
GeCl Germanium monochloride rClGe 2.164 2.217 0.054
BrF3 Bromine trifluoride rFBr 1.810 1.863 0.053
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.538 0.053
CH3SOCH3 Dimethyl sulfoxide rCH 1.054 1.106 0.052
S2 Sulfur diatomic rSS 1.889 1.941 0.052
S2 Sulfur diatomic rSS 1.889 1.941 0.052
SCl sulfur monochloride rSCl 1.975 2.027 0.052
AlH+ aluminum monohydride cation rHAl 1.602 1.654 0.052
SCl sulfur monochloride rSCl 1.975 2.027 0.052
SCl sulfur monochloride rSCl 1.975 2.027 0.052
CH3O Methoxy radical rCO 1.405 1.353 -0.052
AsF Arsenic monofluoride rFAs 1.736 1.788 0.052
AsF Arsenic monofluoride rFAs 1.736 1.788 0.052
PCl5 Phosphorus pentachloride rPCl 2.124 2.175 0.051
CH3ONO Methyl nitrite rNO 1.398 1.449 0.051
CCl2 dichloromethylene rCCl 1.711 1.762 0.051
SeO Selenium monoxide rSeO 1.639 1.690 0.051
AlO Aluminum monoxide rAlO 1.618 1.668 0.051
AlO Aluminum monoxide rAlO 1.618 1.668 0.051
SiH3Cl chlorosilane rSiCl 2.051 2.101 0.051
AsF Arsenic monofluoride rFAs 1.736 1.786 0.050
200 molecules.