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XVIII.A.4.

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 525 rNaNa
Mg2 Magnesium diatomic 488 rMgMg
Cl2 Chlorine diatomic 466 rClCl
Li2 Lithium diatomic 386 rLiLi
CaH Calcium monohydride 379 rHCa
Be2 Beryllium diatomic 326 rBeBe
Ne2 Neon dimer 224 rNeNe
O2 Oxygen diatomic 206 rOO
SCl sulfur monochloride 201 rSCl
Al2 Aluminum diatomic 197 rAlAl
NaLi lithium sodium 178 rLiNa
BF Boron monofluoride 176 rBF
HClO4 perchloric acid 174 rOCl
CaCl calcium monochloride 168 rClCa
SO Sulfur monoxide 167 rSO
HClO4 perchloric acid 164 rOCl
He2+ helium dimer cation 159 rHeHe
Si2 Silicon diatomic 158 rSiSi
O2+ diatomic oxygen cation 157 rOO
LiH Lithium Hydride 150 rLiH
CuH Copper monohydride 149 rHCu
F2 Fluorine diatomic 149 rFF
F2SO Thionyl Fluoride 145 rFS
HOBr Hypobromous acid 144 rBrO
ClFO3 Perchloryl fluoride 138 rFCl
IBr Iodine monobromide 132 rBrI
NaK Sodium Potassium 129 rNaK
PCl5 Phosphorus pentachloride 129 rPCl
NCl nitrogen monochloride 121 rNCl
BrF5 bromine pentafluoride 120 rFBr
BrO Bromine monoxide 119 rOBr
AlCl Aluminum monochloride 119 rAlCl
PO Phosphorus monoxide 118 rPO
CaF Calcuium monofluoride 114 rFCa
KCl Potassium Chloride 113 rKCl
N2 Nitrogen diatomic 112 rNN
P2 Phosphorus diatomic 112 rPP
CaOH Calcium monohydroxide 109 rOCa
CuF Copper monofluoride 108 rCuF
ClF3 Chlorine trifluoride 99 rFCl
ClO Monochlorine monoxide 98 rClO
HClO4 perchloric acid 98 rOCl
HCl Hydrogen chloride 98 rHCl
NO Nitric oxide 98 rNO
SF4 Sulfur tetrafluoride 96 rSF
CuO Copper Monoxide 94 rCuO
B2 Boron diatomic 94 rBB
KH Potassium hydride 92 rHK
CuCl Copper monochloride 89 rCuCl
BrF3 Bromine trifluoride 88 rFBr
PF+ phosphorus monofluoride cation 85 rFP
F2SO Thionyl Fluoride 84 rOS
GeCl Germanium monochloride 82 rClGe
LiO lithium oxide 82 rLiO
KBr Potassium Bromide 81 rKBr
PS phosphorus sulfide 81 rPS
Cl2+ chlorine diatomic cation 81 rClCl
AlN Aluminum nitride 80 rNAl
ClFO3 Perchloryl fluoride 79 rClO
Cu2 Copper dimer 79 rCuCu
FO Oxygen monofluoride 79 rFO
CHF2Cl difluorochloromethane 78 rCCl
PO- phosphorus monoxide anion 78 rOP
SiF2 Silicon difluoride 78 rFSi
SO Sulfur monoxide 76 rOS
SF4 Sulfur tetrafluoride 75 rSF
CH3ONO Methyl nitrite 75 rNO
CCl2 dichloromethylene 74 rCCl
BF3 Borane, trifluoro- 74 rBF
BrCl Bromine monochloride 72 rClBr
AlO Aluminum monoxide 72 rAlO
As4 Arsenic tetramer 72 rAsAs
C2H6O2S Dimethyl sulfone 72 rSO
SO+ sulfur monoxide cation 72 rOS
CH3NO3 Methyl nitrate 71 rNO
ClF3 Chlorine trifluoride 71 rFCl
CO Carbon monoxide 69 rCO
SSO Disulfur monoxide 67 rSS
PCl5 Phosphorus pentachloride 67 rPCl
NaH sodium hydride 67 rNaH
NS Mononitrogen monosulfide 67 rNS
P2+ phosphorus dimer cation 66 rPP
Se2 Selenium diatomic 66 rSeSe
PF phosphorus monofluoride 65 rPF
CH2FCl fluorochloromethane 65 rCCl
Br2 Bromine diatomic 65 rBrBr
CH2O2 Dioxirane 64 rOO
ClF Chlorine monofluoride 64 rFCl
HOCl hypochlorous acid 64 rClO
C5H10 2-Pentene, (E)- 63 rCC
SeO Selenium monoxide 62 rSeO
SSO Disulfur monoxide 62 rSO
SiCl Clorosilylidyne 61 rSiCl
PF5 Phosphorus pentafluoride 60 rPF
HNO3 Nitric acid 60 rNO
NaBr Sodium Bromide 60 rNaBr
C2H6O2S Dimethyl sulfone 59 rCS
BrF Bromine monofluoride 59 rFBr
CH2O2 Dioxirane 58 rCO
LiBr Lithium Bromide 58 rLiBr
LiCl- lithium chloride anion 58 rLiCl
NO- nitric oxide anion 57 rNO
NS+ nitrogen sulfide cation 57 rNS
SF Monosulfur monofluoride 57 rSF
S2 Sulfur diatomic 57 rSS
BrF3 Bromine trifluoride 57 rFBr
C3H6 Cyclopropane 56 rCC
CCl carbon monochloride 56 rCCl
SeO2 Selenium dioxide 56 rSeO
SeS Selenium monosulfide 56 rSSe
S2+ sulfur dimer cation 55 rSS
PCl phosphorus chloride 55 rPCl
LiCl lithium chloride 55 rLiCl
HO2 Hydroperoxy radical 55 rOO
KF Potassium Fluoride 54 rKF
SiH2Cl2 dichlorosilane 54 rSiCl
SOCl2 thionyl chloride 54 rSO
SiH3F monofluorosilane 53 rSiF
PO2 Phosphorus dioxide 53 rPO
CH3COCl Acetyl Chloride 52 rCCl
F2O Difluorine monoxide 52 rFO
C2Cl2 dichloroacetylene 52 rCCl
As2 Arsenic diatomic 52 rAsAs
BrF5 bromine pentafluoride 51 rFBr
GeF Germanium monofluoride 51 rFGe
SiF silicon monofluoride 51 rSiF
SiF4 Silicon tetrafluoride 50 rSiF
SiHCl3 Trichlorosilane 50 rSiCl
CH3Br methyl bromide 49 rCBr
MgCl magnesium monochloride 48 rMgCl
CCl2O Phosgene 46 rCCl
CH3SCH2CH3 Ethane, (methylthio)- 46 rCS
AlF Aluminum monofluoride 45 rAlF
CS carbon monosulfide 44 rCS
N2O3 Dinitrogen trioxide 44 rNO
CH2ClCH2Cl Ethane, 1,2-dichloro- 43 rCCl
AlS Aluminum sulfide 42 rAlS
BeO beryllium oxide 42 rBeO
NF nitrogen fluoride 42 rNF
I2 Iodine diatomic 42 rII
HOBr Hypobromous acid 42 rOH
SiH3Cl chlorosilane 42 rSiCl
SiS silicon monosulfide 40 rSiS
NaF sodium fluoride 40 rNaF
OH- hydroxide anion 40 rOH
C5H6 Bicyclo[2.1.0]pent-2-ene 40 rCC
GaF Gallium monofluoride 40 rFGa
CP Carbon monophosphide 39 rCP
N2O3 Dinitrogen trioxide 39 rNO
MgS magnesium sulfide 39 rMgS
PF5 Phosphorus pentafluoride 39 rPF
CH3SCH2CH3 Ethane, (methylthio)- 38 rCS
ClCN chlorocyanogen 38 rCCl
CFCl3 Trichloromonofluoromethane 38 rCCl
BCl boron monochloride 38 rBCl
CHClCCl2 Trichloroethylene 37 rCCl
CHClCCl2 Trichloroethylene 37 rCCl
OH Hydroxyl radical 37 rOH
NaCl Sodium Chloride 36 rNaCl
SiO Silicon monoxide 36 rSiO
HF Hydrogen fluoride 36 rHF
CH2Br2 dibromomethane 36 rCBr
CH3I methyl iodide 35 rCI
AsF Arsenic monofluoride 35 rFAs
C4H8O2 Ethyl acetate 35 rCO
ArH+ Argon hydride cation 34 rHAr
CF Fluoromethylidyne 34 rCF
CHBr3 bromoform 33 rCBr
BeCl beryllium chloride 32 rBeCl
C2H2 Acetylene 32 rCC
C5H8O Cyclopentanone 30 rCC
C2Cl2 dichloroacetylene 29 rCC
AlH aluminum monohydride 29 rAlH
AlH+ aluminum monohydride cation 29 rHAl
CH3ONO Methyl nitrite 29 rNO
NO+ nitric oxide cation 29 rNO
MgH+ magnesium monohydride cation 29 rHMg
N2O3 Dinitrogen trioxide 28 rNO
HClO4 perchloric acid 28 rHO
H2O Water 28 rOH
CBr4 Carbon tetrabromide 28 rCBr
C5H8 Bicyclo[2.1.0]pentane 28 rCC
C6H6 Fulvene 27 rCH
C4H10O Ethoxy ethane 27 rCO
HF+ hydrogen fluoride cation 26 rHF
MgOH magnesium hydroxide 26 rMgO
PN Phosphorus mononitride 26 rPN
NO3 Nitrogen trioxide 25 rNO
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 25 rCO
CaOH Calcium monohydroxide 23 rHO
CH3OC2H5 Ethane, methoxy- 23 rCO
CH3ONO Methyl nitrite 23 rCO
CSe Carbon monoselenide 23 rCSe
CO+ carbon monoxide cation 23 rCO
C5H8 Ethenylcyclopropane 23 rCC
C2HF3 Trifluoroethylene 23 rCF
C5H8O Methyl cyclopropyl ketone 22 rCC
SiH Silylidyne 22 rSiH
MgO magnesium oxide 21 rMgO
C4H10O Methyl propyl ether 21 rCO
C3H8O2 Methane, dimethoxy- 20 rCO
C(CH3)3NH2 2-Propanamine, 2-methyl- 20 rCC
HCl+ hydrogen chloride cation 20 rHCl
GeH germylidene 20 rHGe
CH3OC2H5 Ethane, methoxy- 20 rCO
CF3COOH trifluoroacetic acid 19 rCO
C(CH3)3NH2 2-Propanamine, 2-methyl- 19 rCH
C2H3N3 1H-1,2,4-Triazole 19 rCN
C4H10O Propane, 2-methoxy- 19 rCO
SiN Silicon nitride 19 rSiN
Si(CH3)4 tetramethylsilane 18 rSiC
C4H8O2 1,3-Dioxolane, 2-methyl- 18 rCO
C3O2 Carbon suboxide 18 rCO
BeF Beryllium monofluoride 18 rBeF
CF3COOH trifluoroacetic acid 18 rHO
DF Hydrofluoric acid-d 18 rDF
CH3OCHO methyl formate 18 rCO
DCl Hydrochloric acid-d 17 rDCl
H2CS Thioformaldehyde 17 rCS
SiH+ silicon monohydride cation 17 rHSi
MgH magnesium monohydride 17 rMgH
LiF lithium fluoride 17 rLiF
LiOH lithium hydroxide 17 rLiO
NH+ imidogen cation 16 rHN
N3 azide radical 16 rNN
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 16 rCO
BeS beryllium sulfide 16 rBeS
C2H3N3 1H-1,2,4-Triazole 16 rCN
C4H5N Cyclopropanecarbonitrile 16 rCC
C2H5F fluoroethane 15 rCF
C3H3NO Oxazole 15 rCO
MgF Magnesium monofluoride 15 rMgF
HNCO Isocyanic acid 14 rCO
NH2CONH2 Urea 14 rNH
PH phosphorus monohydride 14 rPH
C6H5OCH3 Anisole 14 rCO
CH2NN diazomethane 14 rNN
CF3COOH trifluoroacetic acid 14 rCC
CH3OCH3 Dimethyl ether 14 rCO
DS Mercapto-d 14 rSD
CH3OCHO methyl formate 14 rCO
C4H10O Methyl propyl ether 13 rCO
BS boron sulfide 13 rBS
AsH3 Arsine 13 rHAs
OCSe Carbonyl selenide 13 rCO
HO2 Hydroperoxy radical 13 rOH
SH Mercapto radical 12 rSH
AsH Arsenic monohydride 12 rHAs
C3H3NO Oxazole 12 rCO
C2 Carbon diatomic 12 rCC
C4H6 Bicyclo[1.1.0]butane 12 rCH
C4H6 Bicyclo[1.1.0]butane 11 rCH
C2H5F fluoroethane 11 rCC
DO Hydroxyl-d 11 rDO
NH Imidogen 11 rNH
HOCl hypochlorous acid 10 rOH
MgOH magnesium hydroxide 10 rOH
HBr+ hydrogen bromide cation 10 rHBr
HI Hydrogen iodide 10 rHI
CFCl3 Trichloromonofluoromethane 10 rCF
C2H3N3 1H-1,2,4-Triazole 10 rCN
C3H4 cyclopropene 10 rCH
C3H4 cyclopropene 10 rCH
C3H6O 2-Propen-1-ol 10 rCH
C5H12O Butane, 1-methoxy- 10 rCO
C5H8 Cyclopentene 9 rCC
C6H8 Bicyclo[2.1.1]hex-2-ene 9 rCC
C3H6O 2-Propen-1-ol 9 rCH
C4 Carbon tetramer 9 rCC
C4H5N Cyclopropanecarbonitrile 9 rCC
C4H5N (E)-2-Butenenitrile 9 rCC
C3H6O 2-Propen-1-ol 9 rCH
C3H6O 2-Propen-1-ol 9 rCH
C3H6O 2-Propen-1-ol 9 rCH
CH2FCl fluorochloromethane 9 rCF
CN Cyano radical 9 rCN
OCSe Carbonyl selenide 9 rCSe
CHF2Cl difluorochloromethane 8 rCF
CH2CO Ketene 8 rCO
CH2CHCHO Acrolein 8 rCC
CH2CHCHO Acrolein 8 rCO
C4H4N2 1,3-Diazine 8 rCN
C4H8O2 Ethyl acetate 8 rCO
C6H6 Fulvene 8 rCC
C6H6 Fulvene 7 rCC
BN boron nitride 7 rBN
CH2 Methylene 7 rHC
CH2CHCH2CH3 1-Butene 7 rCC
CH3NC methyl isocyanide 7 rCN
PH+ phosphorus monohydride cation 7 rHP
CH3CH2CHO Propanal 6 rCC
CH2CHCH2CH3 1-Butene 6 rCC
CH2NN diazomethane 6 rCN
CH3OC2H5 Ethane, methoxy- 6 rCH
ClCN chlorocyanogen 6 rCN
C3H2N2 Malononitrile 6 rCC
C3H4N2 1H-Imidazole 6 rCN
C6H6 Fulvene 6 rCC
C6H6 Fulvene 6 rCH
C6H5OH phenol 6 rCO
C6H6 Fulvene 6 rCC
C5H8 Ethenylcyclopropane 6 rCC
C5H10 2-Pentene, (E)- 6 rCC
C3O2 Carbon suboxide 6 rCC
C3H8O2 Methane, dimethoxy- 5 rCO
C4H6 Methylenecyclopropane 5 rCC
C4H6O Cyclobutanone 5 rCC
C6H8 1,3-Cyclohexadiene 5 rCC
C6H8 1,3-Cyclohexadiene 5 rCH
C6H8 1,3-Cyclohexadiene 5 rCH
BeH beryllium monohydride 5 rBeH
CH3NHCH3 Dimethylamine 5 rCH
CH3NC methyl isocyanide 5 rCN
CH3CH(NH2)COOH Alanine 5 rCC
SH+ sulfur monohydride cation 5 rHS
LiOH lithium hydroxide 4 rOH
CH3CH2CHO Propanal 4 rCC
CH3CH2CHO Propanal 4 rCH
CH3CH2CHO Propanal 4 rCH
CH3CH2CHO Propanal 4 rCH
CH3CH2CHO Propanal 4 rCH
CH Methylidyne 4 rCH
CCl2O Phosgene 4 rCO
C5H6 Bicyclo[2.1.0]pent-2-ene 4 rCC
CN- cyanide anion 4 rCN
HBr hydrogen bromide 4 rHBr
Fe(CO)5 Iron pentacarbonyl 4 rCO
C3H4O Cyclopropanone 4 rCC
C5H7N Cyclobutanecarbonitrile 4 rCC
C5H10S 2H-Thiopyran, tetrahydro- 4 rCC
C4H6 Bicyclo[1.1.0]butane 4 rCC
C4H5NO 3-Methylisoxazole 4 rCC
C3H8O2 1,3-Propanediol 3 rOH
C4H6S Thiophene, 2,5-dihydro- 3 rCH
C5H10 2-Pentene, (Z)- 3 rCC
C5H8 Spiropentane 3 rCC
C6H12 2-Pentene, 3-methyl-, (E)- 3 rCC
C3H4N2 1H-Imidazole 3 rCN
C2H Ethynyl radical 3 rCC
C2H2O2 Ethanedial 3 rCH
CH3ONO Methyl nitrite 3 rCH
CH3ONO Methyl nitrite 3 rCH
CH3CH2NH2 Ethylamine 3 rCH
CH3COCH2CH3 2-Butanone 3 rCC
CH3COCl Acetyl Chloride 3 rCO
CH3CH(NH2)COOH Alanine 2 rCC
CH3NH2 methyl amine 2 rCN
CH3NH2 methyl amine 2 rNH
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
C6H5OCH3 Anisole 2 rCO
C5H8 Bicyclo[2.1.0]pentane 2 rCC
C5H8 Cyclobutane, methylene- 2 rCC
C5H8 Cyclobutane, methylene- 2 rCH
C5H10O 2-Butanone, 3-methyl- 2 rCH
C5H10 2-Pentene, (Z)- 2 rCH
C5H10O 2-Butanone, 3-methyl- 2 rCC
P2H4 H2PPH2 2 rPH
P2H4 H2PPH2 2 rPH
HSe Selenium monohydride 1 rHSe
SiH4 Silane 1 rSiH
SiH3Cl chlorosilane 1 rSiH
SiH2Cl2 dichlorosilane 1 rSiH
C5H10O 2-Butanone, 3-methyl- 1 rCC
C5H5N Pyridine 1 rCC
C5H8 Bicyclo[2.1.0]pentane 1 rCC
C5H8O 2H-Pyran, 3,4-dihydro- 1 rCC
C6H12 Cyclohexane 1 rCH
C6H5NH2 aniline 1 rCC
C8H8 cyclooctatetraene 1 rCC
C6H8 1,3,5-Hexatriene, (Z)- 1 rCC
C5H10 2-Pentene, (Z)- 1 rCH
C5H10 2-Pentene, (Z)- 1 rCC
C4H6 Cyclobutene 1 rCC
C4H4N2 1,3-Diazine 1 rCN
C4H10O Ethoxy ethane 1 rCC
C4H10O Methyl propyl ether 1 rCC
C4H5NO Isoxazole, 5-methyl- 1 rCC
C4H10O Propane, 2-methoxy- 1 rCH
C2H2O2 Ethanedial 1 rCC
C2H4F2 1,2-difluoroethane 1 rCC
C2H3N3 1H-1,2,4-Triazole 1 rCN
C2H5N Aziridine 1 rCH
C2H5N Aziridine 1 rCH
C3H4N2 1H-Imidazole 1 rCN
C3H4N2 1H-Pyrazole 1 rCH
C3H4N2 1H-Pyrazole 1 rCH
C3H4N2 1H-Pyrazole 1 rCH
C3H4N2 1H-Imidazole 1 rCH
C3H4N2 1H-Imidazole 1 rCH
C3H4N2 1H-Imidazole 1 rCH
C3H5ClO Oxirane, (chloromethyl)- 1 rCC
C10H8 naphthalene 1 rCC
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1 rCH
CH2CHOCHCH2 Vinyl ether 1 rCO
CH3COCl Acetyl Chloride 1 rCC
CH3CH2SH ethanethiol 1 rCH
CH3CH2SH ethanethiol 1 rCH
CH3OCHO methyl formate 1 rCH
CH3OCHO methyl formate 1 rCH
CHF2Cl difluorochloromethane 1 rCH
D2 Deuterium diatomic 1 rDD
H2Se Hydrogen selenide 1 rHSe
HD Deuterium hydride 1 rDH