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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/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.316 -107.184
CH3CH2SH ethanethiol rCH 1.095 1.912 0.817
Ne2 Neon dimer rNeNe 3.100 2.532 -0.568
C3H6O 2-Propen-1-ol rOH 0.960 1.501 0.541
Al2 Aluminum diatomic rAlAl 2.701 3.161 0.459
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.550 0.459
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.099 -0.441
CH3CH2SH ethanethiol rCH 1.089 1.527 0.438
CH3CH2SH ethanethiol rCH 1.092 1.527 0.435
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.523 0.431
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.543 0.430
C4H6O2 2,3-Butanedione rCH 1.114 1.542 0.428
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.536 0.423
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.103 -0.419
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.102 -0.394
HClO4 perchloric acid rOCl 1.641 2.030 0.389
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.498 0.387
CH3CH2SH ethanethiol rCC 1.528 1.912 0.384
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.394 1.017 -0.377
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.409 0.369
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.453 0.366
NH3NH3 Ammonia Dimer rCC 1.389 1.023 -0.366
C4H8O2 1,3-Dioxane rCH 1.095 1.451 0.356
Mg2 Magnesium diatomic rMgMg 3.891 3.537 -0.354
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.956 0.353
C3H3NO Oxazole rCH 1.075 1.418 0.342
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.542 0.317
C4H8O2 Ethyl acetate rCO 1.203 1.507 0.304
HClO4 perchloric acid rOCl 1.404 1.704 0.300
ClF3 Chlorine trifluoride rFCl 1.597 1.894 0.297
ClF3 Chlorine trifluoride rFCl 1.597 1.894 0.297
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.326 0.296
ClF3 Chlorine trifluoride rFCl 1.597 1.893 0.296
ClF3 Chlorine trifluoride rFCl 1.597 1.893 0.296
Be2 Beryllium diatomic rBeBe 2.460 2.165 -0.295
CH3CH2SH ethanethiol rCS 1.820 1.527 -0.293
HClO4 perchloric acid rOCl 1.414 1.694 0.280
SOCl2 thionyl chloride rSCl 2.076 2.353 0.277
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.523 -0.273
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.523 -0.273
CaCl calcium monochloride rClCa 2.437 2.692 0.255
AlP Aluminum monophosphide rAlP 2.400 2.147 -0.253
AlP Aluminum monophosphide rAlP 2.400 2.147 -0.253
AlP Aluminum monophosphide rAlP 2.400 2.147 -0.253
SO2F2 Sulfuryl fluoride rFS 1.530 1.782 0.252
Cl2+ chlorine diatomic cation rClCl 1.892 2.138 0.247
ClOF3 Chlorine trifluoride oxide rOCl 1.405 1.651 0.246
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.958 0.245
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.773 0.234
Cl2 Chlorine diatomic rClCl 1.988 2.208 0.220
F2SO Thionyl Fluoride rFS 1.585 1.802 0.217
SCl2 Sulfur dichloride rSCl 2.014 2.229 0.215
SCl2 Sulfur dichloride rSCl 2.014 2.229 0.215
SF4 Sulfur tetrafluoride rSF 1.545 1.760 0.215
BrF5 bromine pentafluoride rFBr 1.689 1.901 0.212
SCl sulfur monochloride rSCl 1.975 2.186 0.211
SCl sulfur monochloride rSCl 1.975 2.186 0.210
Cu2 Copper dimer rCuCu 2.220 2.015 -0.205
H2S2 Disulfane rSS 2.056 2.260 0.204
CH3OCl methyl hypochlorite rOCl 1.674 1.877 0.203
B2 Boron diatomic rBB 1.590 1.388 -0.202
BrCl Bromine monochloride rClBr 2.136 2.336 0.200
ClF3 Chlorine trifluoride rFCl 1.697 1.894 0.197
ClF3 Chlorine trifluoride rFCl 1.697 1.894 0.197
ClF3 Chlorine trifluoride rFCl 1.697 1.894 0.197
ClF3 Chlorine trifluoride rFCl 1.697 1.894 0.197
SO2F2 Sulfuryl fluoride rOS 1.405 1.601 0.196
SF5Cl sulfur chloropentafluoride rFS 1.576 1.767 0.191
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.786 0.190
He2+ helium dimer cation rHeHe 1.081 1.269 0.188
S2 Sulfur diatomic rSS 1.889 2.076 0.187
Br2 Bromine diatomic rBrBr 2.281 2.467 0.186
CaH Calcium monohydride rHCa 2.003 2.187 0.184
CaH Calcium monohydride rHCa 2.003 2.187 0.184
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.593 0.184
NCl nitrogen monochloride rNCl 1.611 1.792 0.182
F2SO Thionyl Fluoride rOS 1.413 1.594 0.181
BrF3 Bromine trifluoride rFBr 1.721 1.902 0.181
GaP Gallium monophosphide rPGa 2.110 2.290 0.180
GaP Gallium monophosphide rPGa 2.110 2.290 0.180
GaP Gallium monophosphide rPGa 2.110 2.290 0.180
GaP Gallium monophosphide rPGa 2.110 2.290 0.180
SO Sulfur monoxide rSO 1.481 1.659 0.178
SO Sulfur monoxide rSO 1.481 1.659 0.178
PCl phosphorus chloride rPCl 2.018 2.195 0.177
SO Sulfur monoxide rSO 1.481 1.657 0.176
SO Sulfur monoxide rSO 1.481 1.657 0.176
PF+ phosphorus monofluoride cation rFP 1.500 1.673 0.173
SF2 sulfur difluoride rSF 1.587 1.760 0.172
SOCl2 thionyl chloride rSO 1.443 1.614 0.171
CaF Calcium monofluoride rFCa 1.967 2.137 0.170
S2+ sulfur dimer cation rSS 1.825 1.992 0.167
SF4 Sulfur tetrafluoride rSF 1.646 1.811 0.165
PO- phosphorus monoxide anion rOP 1.540 1.705 0.165
GaP Gallium monophosphide rPGa 2.450 2.290 -0.160
GaP Gallium monophosphide rPGa 2.450 2.290 -0.160
GaP Gallium monophosphide rPGa 2.450 2.290 -0.160
GaP Gallium monophosphide rPGa 2.450 2.290 -0.160
SO Sulfur monoxide rOS 1.500 1.659 0.159
SO Sulfur monoxide rOS 1.500 1.659 0.159
AlCl Aluminum monochloride rAlCl 2.130 2.288 0.158
SO+ sulfur monoxide cation rOS 1.424 1.581 0.157
BrF5 bromine pentafluoride rFBr 1.774 1.931 0.157
SO Sulfur monoxide rOS 1.500 1.657 0.157
SO Sulfur monoxide rOS 1.500 1.657 0.157
SF Monosulfur monofluoride rSF 1.599 1.755 0.156
NCl nitrogen monochloride rNCl 1.611 1.766 0.155
BrO Bromine monoxide rOBr 1.718 1.873 0.155
Ne2+ Neon dimer cation rNeNe 1.765 1.919 0.154
PBr3 Phosphorus tribromide rPBr 2.220 2.373 0.153
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.177 0.151
C5H8O Cyclopentanone rCH 1.095 1.246 0.151
KCl Potassium Chloride rKCl 2.667 2.816 0.150
SiH2Cl2 dichlorosilane rSiCl 2.033 2.182 0.149
PF phosphorus monofluoride rFP 1.593 1.740 0.148
SiF+ silicon monofluoride cation rFSi 1.527 1.670 0.144
SiF+ silicon monofluoride cation rFSi 1.527 1.670 0.144
AsCl3 Arsenous trichloride rClAs 2.166 2.309 0.144
PS phosphorus sulfide rPS 1.900 2.043 0.143
BrF3 Bromine trifluoride rFBr 1.810 1.953 0.143
SeS Selenium monosulfide rSSe 2.037 2.176 0.139
PO Phosphorus monoxide rPO 1.476 1.615 0.139
SiF3 Silicon trifluoride radical rFSi 1.565 1.702 0.137
As4 Arsenic tetramer rAsAs 2.435 2.572 0.137
Se2 Selenium diatomic rSeSe 2.166 2.299 0.133
P2+ phosphorus dimer cation rPP 1.986 2.118 0.132
GeCl Germanium monochloride rClGe 2.164 2.296 0.132
CaOH Calcium monohydroxide rOCa 1.976 2.108 0.132
SiF2 Silicon difluoride rFSi 1.590 1.720 0.130
SiF silicon monofluoride rSiF 1.604 1.734 0.130
HOBr Hypobromous acid rBrO 1.834 1.962 0.128
HOBr Hypobromous acid rBrO 1.834 1.962 0.128
Se2 Selenium diatomic rSeSe 2.166 2.293 0.127
Se2 Selenium diatomic rSeSe 2.166 2.293 0.127
NS Mononitrogen monosulfide rNS 1.497 1.623 0.126
CO Carbon monoxide rCO 1.128 1.251 0.123
Si2 Silicon diatomic rSiSi 2.246 2.124 -0.122
KF Potassium Fluoride rKF 2.171 2.294 0.122
BrF Bromine monofluoride rFBr 1.759 1.880 0.121
Ar2 Argon dimer rArAr 3.758 3.878 0.120
LiK Lithium Potassium rLiK 3.270 3.389 0.119
CHF2Cl difluorochloromethane rCCl 1.747 1.864 0.117
CH2FCl fluorochloromethane rCCl 1.762 1.877 0.115
SiP Silicon monophosphide rSiP 2.078 2.192 0.115
SeO Selenium monoxide rSeO 1.639 1.753 0.113
AlP Aluminum monophosphide rAlP 2.260 2.147 -0.113
AlP Aluminum monophosphide rAlP 2.260 2.147 -0.113
AlP Aluminum monophosphide rAlP 2.260 2.147 -0.113
GeCl2 Germanium dichloride rClGe 2.186 2.298 0.112
CH3CH2O Ethoxy radical rCC 1.521 1.409 -0.112
SeO Selenium monoxide rSeO 1.639 1.751 0.111
CHFClBr fluorochlorobromomethane rCCl 1.745 1.855 0.110
KBr Potassium Bromide rKBr 2.821 2.931 0.110
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.516 0.109
ClCOClCO Oxalyl chloride rCCl 1.744 1.851 0.107
GaCl Gallium monochloride rClGa 2.202 2.307 0.105
CH2BrF Methane, bromofluoro- rCBr 1.915 2.018 0.103
P2 Phosphorus diatomic rPP 1.893 1.996 0.103
F2+ flourine diatomic cation rFF 1.322 1.423 0.101
N2O3 Dinitrogen trioxide rNN 1.864 1.964 0.100
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.519 0.098
CF3OF Trifluoromethylhypofluorite rOF 1.421 1.519 0.098
C2 Carbon diatomic rCC 1.243 1.338 0.096
C2 Carbon diatomic rCC 1.243 1.338 0.096
C3H5Cl 1-chloro-1-propene(E) rCCl 1.728 1.823 0.095
AlP Aluminum monophosphide rAlP 2.400 2.305 -0.095
AlP Aluminum monophosphide rAlP 2.400 2.305 -0.095
AlP Aluminum monophosphide rAlP 2.400 2.305 -0.095
FNO2 Nitryl fluoride rNF 1.467 1.562 0.095
CH3CH2SH ethanethiol rCS 1.820 1.912 0.092
CH2Cl chloromethyl radical rCCl 1.691 1.783 0.092
CH2Cl chloromethyl radical rCCl 1.691 1.783 0.092
C3H5Cl 1-chloro-1-propene(Z) rCCl 1.735 1.827 0.092
CH2ClCH2Cl Ethane, 1,2-dichloro- rCCl 1.790 1.882 0.092
CHCCH2CH3 1-Butyne rCC 1.457 1.548 0.091
NS+ nitrogen sulfide cation rNS 1.440 1.531 0.091
H2O3 Hydrogen trioxide rOO 1.428 1.518 0.090
KH Potassium hydride rHK 2.243 2.332 0.089
CBrCl3 Methane, bromotrichloro- rCCl 1.765 1.854 0.089
Li2 Lithium diatomic rLiLi 2.673 2.760 0.087
CH2O2 Dioxirane rOO 1.516 1.603 0.087
C12H8 biphenylene rCC 1.432 1.519 0.087
C12H8 biphenylene rCC 1.432 1.518 0.086
GeF+ Germanium monofluoride cation rFGe 1.665 1.751 0.085
AlP Aluminum monophosphide rAlP 2.220 2.305 0.085
AlP Aluminum monophosphide rAlP 2.220 2.305 0.085
AlP Aluminum monophosphide rAlP 2.220 2.305 0.085
AlC Aluminum carbide rCAl 1.955 2.040 0.085
C12H8 biphenylene rCC 1.524 1.440 -0.084
C12H8 biphenylene rCC 1.524 1.440 -0.084
FO Oxygen monofluoride rFO 1.354 1.438 0.084
K2 Potassium dimer rKK 3.905 3.988 0.083
AlN Aluminum nitride rNAl 1.786 1.869 0.082
AlN Aluminum nitride rNAl 1.786 1.869 0.082
O2- oxygen diatomic anion rOO 1.350 1.431 0.081
O2- oxygen diatomic anion rOO 1.350 1.431 0.081
FCO Carbonyl fluoride rCF 1.326 1.406 0.080
BeCl2 Beryllium chloride rBeCl 1.750 1.830 0.080
CF2 Difluoromethylene rCF 1.297 1.377 0.079
AsF Arsenic monofluoride rFAs 1.736 1.815 0.079
AsF Arsenic monofluoride rFAs 1.736 1.815 0.079
CH3SH Methanethiol rCS 1.818 1.897 0.079
LiCl lithium chloride rLiCl 2.021 2.100 0.079
C2H5Br Ethyl bromide rCBr 1.950 2.029 0.079
CF2CCl2 difluorodichloroethylene rCCl 1.706 1.784 0.078
AsF Arsenic monofluoride rFAs 1.736 1.814 0.078
LiS Lithium monosulfide rLiS 2.150 2.228 0.078
H2O2 Hydrogen peroxide rOO 1.475 1.553 0.078
HO2 Hydroperoxy radical rOO 1.331 1.408 0.077
C3H3NO Oxazole rCN 1.395 1.319 -0.077
BrNO Nitrosyl bromide rNBr 2.140 2.216 0.076
CH3CHNOH Acetaldoxime rNO 1.408 1.484 0.076
CH3Br methyl bromide rCBr 1.934 2.008 0.074
HCCCl Chloroacetylene rCCl 1.637 1.711 0.074
AlP Aluminum monophosphide rAlP 2.220 2.147 -0.073
AlP Aluminum monophosphide rAlP 2.220 2.147 -0.073
AlP Aluminum monophosphide rAlP 2.220 2.147 -0.073
NO- nitric oxide anion rNO 1.258 1.331 0.073
F2 Fluorine diatomic rFF 1.412 1.485 0.073
C3F8 perfluoropropane rCF 1.330 1.403 0.073
NO- nitric oxide anion rNO 1.258 1.330 0.072
AlH+ aluminum monohydride cation rHAl 1.602 1.674 0.072
MgCl2 Magnesium dichloride rMgCl 2.180 2.252 0.072
HFCO formyl fluoride rCF 1.338 1.410 0.072
O2 Oxygen diatomic rOO 1.208 1.279 0.071
CH3OCl methyl hypochlorite rCO 1.389 1.460 0.071
NF nitrogen fluoride rNF 1.317 1.388 0.071
SiH Silylidyne rSiH 1.520 1.590 0.070
SiH+ silicon monohydride cation rHSi 1.504 1.574 0.070
SiH+ silicon monohydride cation rHSi 1.504 1.574 0.070
CH3CH2SH ethanethiol rSH 1.322 1.391 0.069
CH3CH2SH ethanethiol rSH 1.322 1.391 0.069
B2 Boron diatomic rBB 1.590 1.659 0.069
C3H8O2 1,3-Propanediol rCO 1.410 1.478 0.068
HCF Fluoromethylene rCF 1.305 1.372 0.067
BBr Boron monobromide rBBr 1.888 1.955 0.067
O2 Oxygen diatomic rOO 1.208 1.274 0.067
CH2O2 Dioxirane rCO 1.388 1.455 0.067
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.385 0.066
CF3OF Trifluoromethylhypofluorite rCF 1.319 1.385 0.066
CHFClBr fluorochlorobromomethane rCBr 1.928 1.993 0.065
PH phosphorus monohydride rHP 1.418 1.483 0.065
CH2NOH formaldoxime rN-O 1.408 1.473 0.065
SiC silicon monocarbide rCSi 1.722 1.787 0.065
GeF Germanium monofluoride rFGe 1.745 1.810 0.064
SiH2 silicon dihydride rSiH 1.514 1.578 0.064
CH2Br2 dibromomethane rCBr 1.925 1.989 0.064
PH phosphorus monohydride rHP 1.420 1.483 0.063
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.177 -0.063
C2H3Br vinyl bromide rCBr 1.884 1.947 0.063
GaAs Gallium arsenide rGaAs 2.530 2.591 0.061
CH3SH Methanethiol rSH 1.329 1.390 0.061
PH phosphorus monohydride rPH 1.422 1.483 0.061
CuF Copper monofluoride rCuF 1.745 1.684 -0.061
CF3COOH trifluoroacetic acid rCF 1.325 1.385 0.060
CHBr3 bromoform rCBr 1.924 1.984 0.060
H2CS Thioformaldehyde rCS 1.611 1.670 0.059
FCN Cyanogen fluoride rCF 1.262 1.321 0.059
C2H4O4 Formic acid dimer rCO 1.217 1.276 0.059
CH2 Methylene rCH 1.085 1.143 0.058
CH2 Methylene rCH 1.085 1.143 0.058
CH2 Methylene rCH 1.085 1.143 0.058
CH2 Methylene rCH 1.085 1.143 0.058
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 1.488 0.058
C4H2O3 Maleic Anhydride rCO 1.386 1.444 0.058
HN3 hydrogen azide rNH 0.975 1.033 0.058
CF3Br Bromotrifluoromethane rCBr 1.923 1.981 0.057
HCl+ hydrogen chloride cation rHCl 1.315 1.372 0.057
CF3Br Bromotrifluoromethane rCF 1.327 1.383 0.056
C2H4F2 1,2-difluoroethane rCF 1.390 1.446 0.056
NaS Sodium sulfide rNaS 2.489 2.545 0.056
DS Mercapto-d rSD 1.341 1.397 0.056
HCS+ Thioformyl cation rCS 1.478 1.534 0.056
HS Mercapto radical rSH 1.341 1.397 0.056
CH3F Methyl fluoride rCF 1.383 1.439 0.056
NaCl Sodium Chloride rNaCl 2.361 2.417 0.056
CH3SeCH3 dimethylselenide rCSe 1.943 1.998 0.055
CH3CH2SH ethanethiol rSH 1.336 1.391 0.055
CH3CH2SH ethanethiol rSH 1.336 1.391 0.055
C2H2F2 Ethene, 1,2-difluoro-, (Z)- rCF 1.335 1.390 0.055
OH- hydroxide anion rOH 0.964 1.019 0.055
OH- hydroxide anion rOH 0.964 1.019 0.055
SiH2(CH3)2 dimethylsilane rSiC 1.868 1.923 0.055
AlN Aluminum nitride rNAl 1.786 1.732 -0.055
CSe Carbon monoselenide rCSe 1.676 1.731 0.054
H2S2 Disulfane rSH 1.342 1.396 0.054
CH2PH H2CPH rPH 1.420 1.474 0.054
CH2PH H2CPH rPH 1.420 1.474 0.054
C6F6 hexafluorobenzene rCF 1.325 1.379 0.054
C2H5F fluoroethane rCF 1.398 1.452 0.054
DCl Hydrochloric acid-d rDCl 1.275 1.328 0.054
C2H4F2 1,2-difluoroethane rCF 1.390 1.443 0.053
O2+ diatomic oxygen cation rOO 1.116 1.169 0.053
O2+ diatomic oxygen cation rOO 1.116 1.169 0.053
H2S Hydrogen sulfide rSH 1.336 1.388 0.053
D2S Hydrogen sulfide-d2 rDS 1.336 1.389 0.052
C2HF3 Trifluoroethylene rCF 1.316 1.368 0.052
CF2CCl2 difluorodichloroethylene rCF 1.315 1.367 0.052
NO2 Nitrogen dioxide rNO 1.193 1.246 0.052
CH3CHNOH Acetaldoxime rCC 1.550 1.498 -0.052
NaK Sodium Potassium rNaK 3.589 3.537 -0.052
ArH+ Argon hydride cation rHAr 1.292 1.344 0.052
GaAs Gallium arsenide rGaAs 2.530 2.581 0.051
PH+ phosphorus monohydride cation rHP 1.435 1.486 0.051
C2H2F2 Ethene, 1,2-difluoro-, (E)- rCF 1.344 1.395 0.051
MgH+ magnesium monohydride cation rHMg 1.652 1.702 0.050
HF+ hydrogen fluoride cation rHF 1.014 1.065 0.050
309 molecules.