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Molecules with the most calculations producing poor bond lengths

The following table lists molecules sorted by how many calculations produced bond lengths that differ from experiment by more than 0.050 Å.
Click on a name for a table of bond length comparisons.
molecule name poor calculations bond description
Na2 Sodium diatomic 583 rNaNa
Mg2 Magnesium diatomic 510 rMgMg
Cl2 Chlorine diatomic 504 rClCl
He2+ helium diatomic cation 496 rHeHe
NH2SH Thiohydroxylamine 472 rSH
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 451 rAlCl
Li2 Lithium diatomic 405 rLiLi
SiP Silicon monophosphide 401 rSiP
Al2 Aluminum diatomic 395 rAlAl
CaH Calcium monohydride 392 rCaH
SCl sulfur monochloride 371 rSCl
HSSSH trisulfane 367 rHS
O2 Oxygen diatomic 366 rOO
Be2 Beryllium diatomic 348 rBeBe
KH Potassium hydride 325 rKH
CaBr Calcium monobromide 309 rCaBr
NCl nitrogen monochloride 307 rNCl
ClOF3 Chlorine trifluoride oxide 301 rFCl
Cl2+ chlorine diatomic cation 280 rClCl
CaC Calcium monocarbide 280 rCCa
CFCl chlorofluoromethylene 264 rCCl
ClF3 Chlorine trifluoride 261 rFCl
Ne2 Neon diatomic 252 rNeNe
PO Phosphorus monoxide 244 rPO
NO Nitric oxide 241 rNO
ClF Chlorine monofluoride 224 rFCl
SOF4 Sulfur tetrafluoride oxide 219 rFS
F2 Fluorine diatomic 214 rFF
SCl2 Sulfur dichloride 213 rSCl
NaLi lithium sodium 207 rLiNa
LiH Lithium Hydride 201 rLiH
LiCl lithium chloride 198 rLiCl
SO Sulfur monoxide 197 rSO
SO+ sulfur monoxide cation 196 rOS
LiK Lithium Potassium 194 rLiK
S2 Sulfur diatomic 193 rSS
SF Monosulfur monofluoride 192 rSF
PS phosphorus sulfide 187 rPS
OPCl Phosphorus oxychloride 187 rPCl
ClF3 Chlorine trifluoride 187 rFCl
ClOF3 Chlorine trifluoride oxide 185 rFCl
SiF silicon monofluoride 184 rSiF
CaCl calcium monochloride 183 rClCa
HClO4 perchloric acid 182 rOCl
Si2 Silicon diatomic 182 rSiSi
GaAs Gallium arsenide 180 rGaAs
BF Boron monofluoride 176 rBF
O2+ diatomic oxygen cation 172 rOO
N2 Nitrogen diatomic 171 rNN
LiO lithium oxide 170 rLiO
ClFO3 Perchloryl fluoride 168 rFCl
HClO4 perchloric acid 167 rOCl
SeO2 Selenium dioxide 166 rSeO
SiH2Cl2 dichlorosilane 163 rSiCl
BrO Bromine monoxide 162 rOBr
AlBr Aluminum monobromide 161 rAlBr
FO Oxygen monofluoride 161 rFO
CaO Calcium monoxide 159 rOCa
NS Mononitrogen monosulfide 154 rNS
NO- nitric oxide anion 153 rNO
CuH Copper monohydride 152 rCuH
ICl Iodine monochloride 149 rClI
HOBr Hypobromous acid 149 rBrO
F2SO Thionyl Fluoride 148 rFS
FNO2 Nitryl fluoride 148 rNF
AlN Aluminum nitride 145 rNAl
AlO Aluminum monoxide 144 rAlO
AlCl Aluminum monochloride 143 rAlCl
CaF Calcium monofluoride 138 rFCa
BrF5 bromine pentafluoride 137 rFBr
IF Iodine monofluoride 137 rFI
HO2 Hydroperoxy radical 137 rOO
NaK Sodium Potassium 136 rNaK
NaF sodium fluoride 136 rNaF
IBr Iodine monobromide 132 rBrI
SOF4 Sulfur tetrafluoride oxide 132 rFS
KCl Potassium Chloride 129 rKCl
CaOH Calcium monohydroxide 124 rOCa
CuF Copper monofluoride 120 rCuF
OH- hydroxide anion 120 rOH
Se2 Selenium diatomic 118 rSeSe
B2 Boron diatomic 117 rBB
HCl Hydrogen chloride 115 rHCl
NaCl Sodium Chloride 115 rNaCl
CCl carbon monochloride 114 rCCl
SiC silicon monocarbide 111 rCSi
P2 Phosphorus diatomic 110 rPP
GeF+ Germanium monofluoride cation 110 rFGe
CF Fluoromethylidyne 109 rCF
CrH Chromium hydride 108 rHCr
PF+ phosphorus monofluoride cation 106 rFP
SiBr+ Silicon monobromide cation 106 rSiBr
HClO4 perchloric acid 104 rOCl
CuO Copper Monoxide 104 rCuO
CO Carbon monoxide 103 rCO
C5H6 Propellane 102 rCC
TiCl Titanium Monochloride 102 rClTi
C2H6O2S Dimethyl sulfone 99 rSO
ClO Monochlorine monoxide 99 rClO
SF4 Sulfur tetrafluoride 98 rSF
BrF3 Bromine trifluoride 97 rFBr
CuCl Copper monochloride 96 rCuCl
KBr Potassium Bromide 93 rKBr
Cu2 Copper diatomic 91 rCuCu
P2+ phosphorus diatomic cation 89 rPP
OPCl Phosphorus oxychloride 87 rPO
NO+ nitric oxide cation 87 rNO
NF nitrogen fluoride 87 rNF
GeCl Germanium monochloride 87 rClGe
AlS Aluminum sulfide 87 rAlS
ClFO3 Perchloryl fluoride 86 rClO
CH3ONO Methyl nitrite 86 rNO
F2SO Thionyl Fluoride 85 rOS
C2H6O2S Dimethyl sulfone 85 rCS
AlC Aluminum carbide 84 rCAl
ArH+ Argon hydride cation 83 rArH
BrCl Bromine monochloride 82 rClBr
CHF2Cl difluorochloromethane 82 rCCl
HSSSH trisulfane 82 rSS
PO- phosphorus monoxide anion 80 rOP
SiF2 Silicon difluoride 80 rFSi
AsF Arsenic monofluoride 80 rFAs
SO Sulfur monoxide 79 rOS
SF4 Sulfur tetrafluoride 78 rSF
HCCl Chloromethylene 78 rCCl
CCl2 dichloromethylene 77 rCCl
CH3NO3 Methyl nitrate 77 rNO
MgH magnesium monohydride 76 rMgH
LiCl- lithium chloride anion 75 rLiCl
NSe Nitrogen monoselenide 75 rNSe
PCl5 Phosphorus pentachloride 74 rPCl
CH2O2 Dioxirane 74 rOO
As4 Arsenic tetramer 74 rAsAs
BF3 Borane, trifluoro- 74 rBF
C5H10 2-Pentene, (E)- 74 rCC
SiF4 Silicon tetrafluoride 73 rSiF
BeCl beryllium monochloride 71 rBeCl
Br2 Bromine diatomic 71 rBrBr
PCl5 Phosphorus pentachloride 70 rPCl
NS+ nitrogen sulfide cation 70 rNS
SSO Disulfur monoxide 69 rSS
HOCl hypochlorous acid 68 rClO
NaH sodium hydride 67 rNaH
PF phosphorus monofluoride 67 rFP
CH2FCl fluorochloromethane 67 rCCl
CH3SCH2CH3 Ethane, (methylthio)- 67 rCS
S2+ sulfur diatomic cation 66 rSS
SeO Selenium monoxide 66 rSeO
HNO3 Nitric acid 66 rNO
NaBr Sodium Bromide 64 rNaBr
PF5 Phosphorus pentafluoride 64 rPF
SSO Disulfur monoxide 64 rSO
SiCl Clorosilylidyne 63 rSiCl
KF Potassium Fluoride 63 rKF
HS- mercapto anion 62 rSH
BrF Bromine monofluoride 62 rFBr
BrF3 Bromine trifluoride 61 rFBr
H2CS Thioformaldehyde 60 rCS
FNO2 Nitryl fluoride 60 rNO
CH2O2 Dioxirane 60 rCO
LiBr Lithium Bromide 60 rLiBr
OH Hydroxyl radical 60 rOH
SeS Selenium monosulfide 59 rSSe
HF Hydrogen fluoride 59 rHF
CH3SCH2CH3 Ethane, (methylthio)- 59 rCS
H2O Water 57 rOH
As2 Arsenic diatomic 57 rAsAs
PCl phosphorus chloride 57 rPCl
SiH Silylidyne 56 rSiH
C3H6 Cyclopropane 56 rCC
F2O Difluorine monoxide 56 rFO
CH3COCl Acetyl Chloride 55 rCCl
SOCl2 thionyl chloride 55 rSO
MgOH magnesium hydroxide 55 rMgO
MgCl magnesium monochloride 54 rMgCl
SiH3F monofluorosilane 54 rSiF
PO2 Phosphorus dioxide 54 rPO
CH3OC2H5 Ethane, methoxy- 54 rCO
HCl+ hydrogen chloride cation 54 rHCl
BrF5 bromine pentafluoride 54 rFBr
C2Cl2 dichloroacetylene 53 rCCl
GeF Germanium monofluoride 53 rFGe
CH3Br methyl bromide 52 rCBr
C(CH3)3NH2 2-Propanamine, 2-methyl- 51 rCC
C4H10O Ethoxy ethane 51 rCO
SiHCl3 Trichlorosilane 51 rSiCl
NO3 Nitrogen trioxide 50 rNO
C(CH3)3NH2 2-Propanamine, 2-methyl- 50 rCH
CCl2O Phosgene 48 rCCl
CO+ carbon monoxide cation 47 rCO
PF5 Phosphorus pentafluoride 47 rFP
NH2F monofluoroamine 47 rNF
AlF Aluminum monofluoride 46 rAlF
C5H6 Bicyclo[2.1.0]pent-2-ene 46 rCC
CS carbon monosulfide 45 rCS
I2 Iodine diatomic 45 rII
LiF lithium fluoride 44 rLiF
N2O3 Dinitrogen trioxide 44 rNO
CH2ClCH2Cl Ethane, 1,2-dichloro- 44 rCCl
CP Carbon monophosphide 43 rCP
SiH3Cl chlorosilane 43 rSiCl
BeO beryllium oxide 42 rBeO
GaF Gallium monofluoride 41 rFGa
CH3OCH3 Dimethyl ether 41 rCO
SiS silicon monosulfide 41 rSiS
N3 azide radical 41 rNN
HOBr Hypobromous acid 41 rOH
HF+ hydrogen fluoride cation 41 rHF
MgS magnesium sulfide 40 rMgS
AlH+ aluminum monohydride cation 40 rAlH
BCl boron monochloride 39 rBCl
CFCl3 Trichloromonofluoromethane 39 rCCl
ClCN chlorocyanogen 39 rCCl
N2O3 Dinitrogen trioxide 39 rNO
SiH+ silicon monohydride cation 39 rSiH
CHClCCl2 Trichloroethylene 38 rCCl
CHClCCl2 Trichloroethylene 38 rCCl
CH2Br2 dibromomethane 38 rCBr
GeH germylidene 37 rGeH
C4H8O2 1,3-Dioxane 37 rCO
SiO Silicon monoxide 37 rSiO
BeF Beryllium monofluoride 36 rBeF
CH3I methyl iodide 36 rCI
CHBr3 bromoform 35 rCBr
PH phosphorus monohydride 35 rPH
ScH Scandium monohydride 35 rScH
MgH+ magnesium monohydride cation 34 rMgH
HO2 Hydroperoxy radical 34 rOH
C2Cl2 dichloroacetylene 34 rCC
C2H2 Acetylene 33 rCC
C2 Carbon diatomic 33 rCC
HClO4 perchloric acid 32 rOH
SCSe Carbon sulfide selenide 32 rCS
AlH aluminum monohydride 31 rAlH
HS Mercapto radical 30 rSH
CH3ONO Methyl nitrite 29 rNO
CN Cyano radical 28 rCN
CBr4 Carbon tetrabromide 28 rCBr
C5H8 Bicyclo[2.1.0]pentane 28 rCC
C5H8O Cyclopentanone 28 rCC
N2O3 Dinitrogen trioxide 28 rNO
PN Phosphorus mononitride 27 rPN
BS boron sulfide 27 rBS
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 26 rCO
CSe Carbon monoselenide 24 rCSe
CaOH Calcium monohydroxide 24 rOH
C4H8O2 Ethyl acetate 24 rCO
SiN Silicon nitride 24 rSiN
NH Imidogen 24 rNH
MgOH magnesium hydroxide 23 rOH
C6H6 Fulvene 23 rCH
C2HF3 Trifluoroethylene 23 rCF
CH3ONO Methyl nitrite 23 rCO
C3H8O2 Methane, dimethoxy- 22 rCO
MgO magnesium oxide 21 rMgO
C4H5N Cyclopropanecarbonitrile 20 rCC
CH3OC2H5 Ethane, methoxy- 20 rCO
CF3COOH trifluoroacetic acid 19 rCO
C4H10O Propane, 2-methoxy- 19 rCO
C2H3N3 1H-1,2,4-Triazole 19 rCN
C3O2 Carbon suboxide 18 rCO
C4 Carbon tetramer 18 rCC
C4H8O2 1,3-Dioxolane, 2-methyl- 18 rCO
CF3COOH trifluoroacetic acid 18 rOH
CH3OCHO methyl formate 18 rCO
DF Hydrofluoric acid-d 18 rDF
Si(CH3)4 tetramethylsilane 18 rSiC
LiOH lithium hydroxide 17 rLiO
DCl Hydrochloric acid-d 17 rDCl
CH2NN diazomethane 16 rNN
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 16 rCO
C2H3N3 1H-1,2,4-Triazole 16 rCN
BeS beryllium sulfide 16 rBeS
MgF Magnesium monofluoride 16 rMgF
NH+ imidogen cation 16 rNH
HNCNH diiminomethane 15 rCN
C2H3N3 1H-1,2,4-Triazole 15 rCN
C2H5F fluoroethane 15 rCF
C6H5OCH3 Anisole 15 rCO
C3H3NO Oxazole 14 rCO
CF3COOH trifluoroacetic acid 14 rCC
DS Mercapto-d 14 rSD
CH3OCHO methyl formate 14 rCO
HNCO Isocyanic acid 14 rCO
NH2CONH2 Urea 14 rNH
OCSe Carbonyl selenide 13 rCO
C6H8 Bicyclo[2.1.1]hex-2-ene 13 rCC
C4H5N (E)-2-Butenenitrile 13 rCC
C4H5N Cyclopropanecarbonitrile 13 rCC
AsH Arsenic monohydride 12 rAsH
CH3CH2CHO Propanal 12 rCC
DO Hydroxyl-d 11 rDO
HBr+ hydrogen bromide cation 11 rHBr
C2H5F fluoroethane 11 rCC
HI Hydrogen iodide 11 rHI
C2- carbon diatomic anion 10 rCC
C2H Ethynyl radical 10 rCC
C5H12O Butane, 1-methoxy- 10 rCO
HBr hydrogen bromide 10 rHBr
CFCl3 Trichloromonofluoromethane 10 rCF
CH2FCl fluorochloromethane 9 rCF
C3H6O 2-Propen-1-ol 9 rCH
C3H6O 2-Propen-1-ol 9 rCH
C3H6O 2-Propen-1-ol 9 rCH
C3H6O 2-Propen-1-ol 9 rCH
C3H6O 2-Propen-1-ol 9 rCH
HS+ sulfur monohydride cation 9 rSH
OCSe Carbonyl selenide 9 rCSe
SiH4 Silane 8 rSiH
PH+ phosphorus monohydride cation 8 rPH
C3H4O Cyclopropanone 8 rCC
C4H4N2 1,3-Diazine 8 rCN
C4H5NO 3-Methylisoxazole 8 rCC
BN boron nitride 8 rBN
CH2CO Ketene 8 rCO
CH2CHCHO Acrolein 8 rCC
CH2CHCHO Acrolein 8 rCO
CHF2Cl difluorochloromethane 8 rCF
CN- cyanide anion 8 rCN
CSe2 Carbon diselenide 7 rCSe
CH2 Methylene 7 rCH
CH3NC methyl isocyanide 7 rCN
C3H3NO Oxazole 7 rCO
C5H6 Propellane 7 rCC
C6H5OH phenol 6 rCO
C5H10 2-Pentene, (E)- 6 rCC
C3O2 Carbon suboxide 6 rCC
C3H2N2 Malononitrile 6 rCC
CH2NN diazomethane 6 rCN
ClCN chlorocyanogen 6 rCN
CH3NHCH3 Dimethylamine 5 rCH
CH3NC methyl isocyanide 5 rCN
CH3CH(NH2)COOH Alanine 5 rCC
C3H3NO Oxazole 5 rCH
C3H3NO Oxazole 5 rCH
C3H3NO Oxazole 5 rCH
BeH beryllium monohydride 5 rBeH
C3H8O2 Methane, dimethoxy- 5 rCO
C4H6 Methylenecyclopropane 5 rCC
C4H6O Cyclobutanone 5 rCC
C4H6 Bicyclo[1.1.0]butane 4 rCC
C6H12 (E)-3-methylpent-2-ene 4 rCC
C5H7N Cyclobutanecarbonitrile 4 rCC
C5H10S 2H-Thiopyran, tetrahydro- 4 rCC
AsH3 Arsine 4 rAsH
CH3CHClCH3 Propane, 2-chloro- 4 rCH
CH3NH2 methyl amine 4 rCN
CH3NH2 methyl amine 4 rNH
CH Methylidyne 4 rCH
C5H6 Bicyclo[2.1.0]pent-2-ene 4 rCC
CCl2O Phosgene 4 rCO
Fe(CO)5 Iron pentacarbonyl 4 rCO
LiOH lithium hydroxide 4 rOH
SCSe Carbon sulfide selenide 3 rCSe
HCCl Chloromethylene 3 rCH
CH2BrCl Methane, bromochloro- 3 rHC
CH3COCl Acetyl Chloride 3 rCO
CH3ONO Methyl nitrite 3 rCH
CH3ONO Methyl nitrite 3 rCH
CH3COCH2CH3 2-Butanone 3 rCC
CH3CH2NH2 Ethylamine 3 rCH
BO boron monoxide 3 rBO
C2H2O2 Ethanedial 3 rCH
C5H8 Cyclopentene 3 rCC
C5H8 Spiropentane 3 rCC
C4H6S Thiophene, 2,5-dihydro- 3 rCH
C3H8O2 1,3-Propanediol 3 rOH
C4H5NO Isoxazole, 5-methyl- 2 rCC
C5H10 2-Pentene, (Z)- 2 rCC
C5H8 Bicyclo[2.1.0]pentane 2 rCC
C5H8 Cyclobutane, methylene- 2 rCC
C5H8 Cyclobutane, methylene- 2 rCH
C6H5OCH3 Anisole 2 rCO
C6H6 Fulvene 2 rCC
C2H2+ acetylene cation 2 rCC
C2H2+ acetylene cation 2 rCH
C10H8 naphthalene 2 rCC
BH Boron monohydride 2 rBH
B2H6 Diborane 2 rBH
B2H6 Diborane 2 rBH
CH3CH2O Ethoxy radical 2 rCH
CH3CH2SH ethanethiol 2 rCH
CH3CH2SH ethanethiol 2 rCH
CH3CH(NH2)COOH Alanine 2 rCC
CH3COCH2CH3 2-Butanone 2 rCC
CH3COCH2CH3 2-Butanone 2 rCH
CH3COCH2CH3 2-Butanone 2 rCH
CH3COCH2CH3 2-Butanone 2 rCH
CH3COCH2CH3 2-Butanone 2 rCH
CH3COCH2CH3 2-Butanone 2 rCH
CH2CCHCH3 1,2-Butadiene 2 rCC
CH2CHCH2CH3 1-Butene 2 rCC
H2Se Hydrogen selenide 2 rSeH
P2H4 H2PPH2 2 rPH
P2H4 H2PPH2 2 rPH
SiH2Cl2 dichlorosilane 2 rSiH
HSe Selenium monohydride 2 rSeH
SiH3Cl chlorosilane 1 rSiH
H2 Hydrogen diatomic 1 rHH
HD Deuterium hydride 1 rDH
D2 Deuterium diatomic 1 rDD
CHF2Cl difluorochloromethane 1 rCH
CH2ClCHCHCH3 2-Butene, 1-chloro- 1 rCC
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1 rCH
CH2CHOCHCH2 Vinyl ether 1 rCH
CH2CHOCHCH2 Vinyl ether 1 rCO
C8H8 cyclooctatetraene 1 rCC
CH3COCl Acetyl Chloride 1 rCC
CH3OCHO methyl formate 1 rCH
CH3OCHO methyl formate 1 rCH
BH+ boron monohydride cation 1 rBH
C2H2O2 Ethanedial 1 rCC
C2H5N Aziridine 1 rCH
C2H5N Aziridine 1 rCH
C2H4F2 1,2-difluoroethane 1 rCC
C2H3N3 1H-1,2,4-Triazole 1 rCN
C3H4N2 1H-Pyrazole 1 rCH
C3H4N2 1H-Pyrazole 1 rCH
C3H4N2 1H-Pyrazole 1 rCH
C6H6 Fulvene 1 rCC
C6H8 (Z)-hexa-1,3,5-triene 1 rCC
C6H12 Cyclohexane 1 rCH
C6H5NH2 aniline 1 rCC
C5H8 Bicyclo[2.1.0]pentane 1 rCC
C5H8O 2H-Pyran, 3,4-dihydro- 1 rCC
C5H9N Pentanenitrile 1 rCC
C5H5N Pyridine 1 rCC
C5H10 2-Pentene, (Z)- 1 rCH
C5H10O 2-Butanone, 3-methyl- 1 rCC
C5H10O 2-Butanone, 3-methyl- 1 rCH
C4H6 Cyclobutene 1 rCC
C3H5ClO Oxirane, (chloromethyl)- 1 rCC
C4H10O Ethoxy ethane 1 rCC
C4H4N2 1,3-Diazine 1 rCN
C4H10O Propane, 2-methoxy- 1 rCH