National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XIVReaction data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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 922 rNaNa
SiP Silicon monophosphide 624 rSiP
C4H10O Methyl propyl ether 528 rCC
C4H10O Methyl propyl ether 528 rCH
NaLi lithium sodium 524 rLiNa
Mg2 Magnesium diatomic 516 rMgMg
Cl2 Chlorine diatomic 505 rClCl
C4H8O2 Ethyl acetate 502 rCO
He2+ helium diatomic cation 498 rHeHe
CaO Calcium monoxide 461 rOCa
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 457 rAlCl
Li2 Lithium diatomic 409 rLiLi
GaAs Gallium arsenide 402 rGaAs
Al2 Aluminum diatomic 401 rAlAl
CaH Calcium monohydride 393 rCaH
HSSSH trisulfane 377 rHS
SCl sulfur monochloride 374 rSCl
O2 Oxygen diatomic 366 rOO
SO Sulfur monoxide 362 rSO
Be2 Beryllium diatomic 354 rBeBe
SF4 Sulfur tetrafluoride 325 rSF
KH Potassium hydride 325 rKH
BrO Bromine monoxide 313 rOBr
CaBr Calcium monobromide 310 rCaBr
NCl nitrogen monochloride 307 rNCl
ClOF3 Chlorine trifluoride oxide 304 rFCl
Cl2+ chlorine diatomic cation 281 rClCl
CaC Calcium monocarbide 281 rCCa
CFCl chlorofluoromethylene 267 rCCl
ClF3 Chlorine trifluoride 263 rFCl
BrCl Bromine monochloride 258 rClBr
Ne2 Neon diatomic 256 rNeNe
N2 Nitrogen diatomic 255 rNN
LiCl lithium chloride 246 rLiCl
PO Phosphorus monoxide 244 rPO
SF4 Sulfur tetrafluoride 243 rSF
NO Nitric oxide 241 rNO
SF Monosulfur monofluoride 237 rSF
BF Boron monofluoride 237 rBF
SiCl Clorosilylidyne 235 rSiCl
SiF2 Silicon difluoride 228 rFSi
SO Sulfur monoxide 228 rOS
PS phosphorus sulfide 227 rPS
ClO Monochlorine monoxide 225 rClO
ClF Chlorine monofluoride 224 rFCl
F2 Fluorine diatomic 224 rFF
C2H6O2S Dimethyl sulfone 224 rSO
SSO Disulfur monoxide 223 rSS
GeCl Germanium monochloride 223 rClGe
SOF4 Sulfur tetrafluoride oxide 222 rFS
Br2 Bromine diatomic 222 rBrBr
SSO Disulfur monoxide 215 rSO
SCl2 Sulfur dichloride 214 rSCl
SiH3F monofluorosilane 210 rSiF
SO+ sulfur monoxide cation 209 rOS
LiH Lithium Hydride 203 rLiH
PF5 Phosphorus pentafluoride 201 rPF
Se2 Selenium diatomic 201 rSeSe
PF2 Phosphorus difluoride 196 rPF
LiK Lithium Potassium 195 rLiK
S2 Sulfur diatomic 193 rSS
ClF3 Chlorine trifluoride 192 rFCl
HNO3 Nitric acid 191 rNO
OPCl Phosphorus oxychloride 189 rPCl
LiBr Lithium Bromide 187 rLiBr
ClOF3 Chlorine trifluoride oxide 187 rFCl
HOCl hypochlorous acid 185 rClO
HClO4 perchloric acid 185 rOCl
SiF silicon monofluoride 185 rSiF
Si2 Silicon diatomic 184 rSiSi
CaCl calcium monochloride 184 rClCa
SeO Selenium monoxide 181 rSeO
BrF Bromine monofluoride 178 rFBr
ClFO3 Perchloryl fluoride 174 rFCl
O2+ diatomic oxygen cation 172 rOO
LiO lithium oxide 170 rLiO
HClO4 perchloric acid 169 rOCl
SeO2 Selenium dioxide 167 rSeO
GaBr Gallium monobromide 166 rGaBr
HSiCl Chlorosilylene 165 rSiCl
SiH2Cl2 dichlorosilane 164 rSiCl
AlBr Aluminum monobromide 163 rAlBr
ICl Iodine monochloride 161 rClI
FO Oxygen monofluoride 161 rFO
SiH3Cl chlorosilane 158 rSiCl
C2H6O2S Dimethyl sulfone 157 rCS
NS Mononitrogen monosulfide 154 rNS
NO- nitric oxide anion 153 rNO
CuH Copper monohydride 153 rCuH
F2SO Thionyl Fluoride 150 rFS
FNO2 Nitryl fluoride 150 rNF
HOBr Hypobromous acid 149 rBrO
IF Iodine monofluoride 148 rFI
GeF Germanium monofluoride 146 rFGe
AlCl Aluminum monochloride 145 rAlCl
AlN Aluminum nitride 145 rNAl
AlO Aluminum monoxide 144 rAlO
IBr Iodine monobromide 143 rBrI
AlF Aluminum monofluoride 140 rAlF
BrF5 bromine pentafluoride 140 rFBr
CaF Calcium monofluoride 139 rFCa
HCl Hydrogen chloride 139 rHCl
HO2 Hydroperoxy radical 137 rOO
NaK Sodium Potassium 137 rNaK
NaF sodium fluoride 136 rNaF
CH3Br methyl bromide 135 rCBr
SOF4 Sulfur tetrafluoride oxide 133 rFS
KCl Potassium Chloride 129 rKCl
PF5 Phosphorus pentafluoride 125 rFP
CaOH Calcium monohydroxide 125 rOCa
CuF Copper monofluoride 122 rCuF
CH2Cl2 Methylene chloride 121 rCCl
OH- hydroxide anion 120 rOH
GeO Germanium monoxide 119 rOGe
B2 Boron diatomic 117 rBB
NaCl Sodium Chloride 116 rNaCl
SiO Silicon monoxide 114 rSiO
SiS silicon monosulfide 114 rSiS
SiBr+ Silicon monobromide cation 114 rSiBr
CCl carbon monochloride 114 rCCl
CF Fluoromethylidyne 114 rCF
SiC silicon monocarbide 111 rCSi
P2 Phosphorus diatomic 110 rPP
GeF+ Germanium monofluoride cation 110 rFGe
As4 Arsenic tetramer 110 rAsAs
CrH Chromium hydride 108 rHCr
PF+ phosphorus monofluoride cation 107 rFP
CuO Copper Monoxide 106 rCuO
HClO4 perchloric acid 105 rOCl
CO Carbon monoxide 103 rCO
C5H6 Propellane 103 rCC
GaF Gallium monofluoride 102 rFGa
TiCl Titanium Monochloride 102 rClTi
AsF5 Arsenic pentafluoride 99 rAsF
BrF3 Bromine trifluoride 99 rFBr
CuCl Copper monochloride 97 rCuCl
SeCl2 Selenium Dichloride 97 rClSe
PN Phosphorus mononitride 94 rPN
CH2Br2 dibromomethane 94 rCBr
Cu2 Copper diatomic 93 rCuCu
KBr Potassium Bromide 93 rKBr
CH3ONO Methyl nitrite 91 rNO
I2 Iodine diatomic 90 rII
SiH Silylidyne 90 rSiH
P2+ phosphorus diatomic cation 89 rPP
ClFO3 Perchloryl fluoride 88 rClO
AlS Aluminum sulfide 87 rAlS
NO+ nitric oxide cation 87 rNO
OPCl Phosphorus oxychloride 87 rPO
NF nitrogen fluoride 87 rNF
HF+ hydrogen fluoride cation 87 rHF
GeS Germanium monosulfide 86 rSGe
HSSSH trisulfane 85 rSS
F2SO Thionyl Fluoride 85 rOS
AlC Aluminum carbide 84 rCAl
ArH+ Argon hydride cation 83 rArH
PO- phosphorus monoxide anion 83 rOP
Si2H2 disilyne 83 rSiSi
CHF2Cl difluorochloromethane 82 rCCl
AsF Arsenic monofluoride 80 rFAs
CH3NO3 Methyl nitrate 79 rNO
CH2O2 Dioxirane 78 rOO
LiCl- lithium chloride anion 78 rLiCl
HCCl Chloromethylene 78 rCCl
CCl2 dichloromethylene 77 rCCl
MgH magnesium monohydride 76 rMgH
NSe Nitrogen monoselenide 75 rNSe
PCl5 Phosphorus pentachloride 74 rPCl
SiF4 Silicon tetrafluoride 74 rSiF
CH3I methyl iodide 74 rCI
BF3 Borane, trifluoro- 74 rBF
C5H10 2-Pentene, (E)- 74 rCC
CHF3 Methane, trifluoro- 72 rCF
CBr4 Carbon tetrabromide 72 rCBr
LiI Lithium Iodide 72 rLiI
PCl5 Phosphorus pentachloride 71 rPCl
BeCl beryllium monochloride 71 rBeCl
NS+ nitrogen sulfide cation 70 rNS
GeH germylidene 70 rGeH
IO Iodine monoxide 70 rIO
XeF2 Xenon difluoride 70 rFXe
TeO Tellurium monoxide 70 rOTe
HF Hydrogen fluoride 69 rHF
PF phosphorus monofluoride 68 rFP
NaH sodium hydride 67 rNaH
CH2FCl fluorochloromethane 67 rCCl
CH3SCH2CH3 Ethane, (methylthio)- 67 rCS
C3O2 Carbon suboxide 66 rCO
S2+ sulfur diatomic cation 66 rSS
XeF4 Xenon tetrafluoride 65 rFXe
NaBr Sodium Bromide 65 rNaBr
CH3CSNH2 Ethanethioamide 65 rCS
KF Potassium Fluoride 63 rKF
H2Cl+ dihydrogen monochloride cation 63 rHCl
H2CS Thioformaldehyde 62 rCS
HS- mercapto anion 62 rSH
Si2H2 disilyne 62 rSiH
HeH+ Helium hydride cation 61 rHHe
CH2O2 Dioxirane 61 rCO
AlNC Aluminum isocyanide 61 rAlN
BrF3 Bromine trifluoride 61 rFBr
C3H6 Cyclopropane 60 rCC
FNO2 Nitryl fluoride 60 rNO
HOI Hypoiodous acid 60 rOI
OH Hydroxyl radical 60 rOH
SeS Selenium monosulfide 59 rSSe
CH3SCH2CH3 Ethane, (methylthio)- 59 rCS
CI4 tetraiodomethane 59 rCI
CSe Carbon monoselenide 58 rCSe
As2 Arsenic diatomic 57 rAsAs
PCl phosphorus chloride 57 rPCl
GeH3F monofluorogermane 57 rGeF
H2O Water 57 rOH
MgOH magnesium hydroxide 56 rMgO
F2O Difluorine monoxide 56 rFO
CH3OC2H5 Ethane, methoxy- 55 rCO
CH2F2 Methane, difluoro- 55 rCF
CH3COCl Acetyl Chloride 55 rCCl
MgCl magnesium monochloride 55 rMgCl
HCl+ hydrogen chloride cation 55 rHCl
SOCl2 thionyl chloride 55 rSO
PO2 Phosphorus dioxide 54 rPO
NO3 Nitrogen trioxide 54 rNO
BrF5 bromine pentafluoride 54 rFBr
C2Cl2 dichloroacetylene 53 rCCl
LiF lithium fluoride 53 rLiF
GeBr4 Germanium tetrabromide 51 rGeBr
SiHCl3 Trichlorosilane 51 rSiCl
C4H10O Ethoxy ethane 51 rCO
SiI4 silicon tetraiodide 50 rSiI
LiOH lithium hydroxide 49 rLiO
NH2F monofluoroamine 49 rNF
AsF5 Arsenic pentafluoride 49 rAsF
CCl2O Phosgene 48 rCCl
CO+ carbon monoxide cation 47 rCO
C5H6 Bicyclo[2.1.0]pent-2-ene 46 rCC
CS carbon monosulfide 45 rCS
N2O3 Dinitrogen trioxide 45 rNO
CH2ClCH2Cl Ethane, 1,2-dichloro- 44 rCCl
AlI Aluminum monoiodide 44 rAlI
CP Carbon monophosphide 43 rCP
BeO beryllium oxide 42 rBeO
CH3OCH3 Dimethyl ether 41 rCO
N3 azide radical 41 rNN
HOBr Hypobromous acid 41 rOH
N2O3 Dinitrogen trioxide 40 rNO
MgS magnesium sulfide 40 rMgS
AlH+ aluminum monohydride cation 40 rAlH
BCl boron monochloride 39 rBCl
ClCN chlorocyanogen 39 rCCl
CFCl3 Trichloromonofluoromethane 39 rCCl
SiH+ silicon monohydride cation 39 rSiH
CHClCCl2 Trichloroethylene 38 rCCl
CHClCCl2 Trichloroethylene 38 rCCl
AsF3 Arsenic trifluoride 38 rAsF
C4H8O2 Ethyl acetate 38 rCO
C4H8O2 1,3-Dioxane 38 rCO
KrH+ Protonated Krypton 37 rHKr
NH3BF3 Amminetrifluoroboron 36 rBN
BeF Beryllium monofluoride 36 rBeF
C2H2 Acetylene 35 rCC
C2Cl2 dichloroacetylene 35 rCC
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
C2 Carbon diatomic 33 rCC
AsH Arsenic monohydride 32 rAsH
HClO4 perchloric acid 32 rOH
OCSe Carbonyl selenide 32 rCO
SCSe Carbon sulfide selenide 32 rCS
AlH aluminum monohydride 31 rAlH
C4 Carbon tetramer 31 rCC
CH3ONO Methyl nitrite 30 rNO
CBrClF2 Methane, bromochlorodifluoro- 30 rCBr
HS Mercapto radical 30 rSH
N2O3 Dinitrogen trioxide 29 rNO
C5H8O Cyclopentanone 29 rCC
C5H8 Bicyclo[2.1.0]pentane 28 rCC
CH2CO Ketene 28 rCO
CN Cyano radical 28 rCN
ICN Cyanogen iodide 28 rCI
BS boron sulfide 27 rBS
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 26 rCO
LiNH2 lithium amide 26 rLiN
C6H6 Fulvene 25 rCH
CaOH Calcium monohydroxide 24 rOH
NH Imidogen 24 rNH
SiN Silicon nitride 24 rSiN
MgOH magnesium hydroxide 23 rOH
OCSe Carbonyl selenide 23 rCSe
HOCl hypochlorous acid 23 rOH
HBr+ hydrogen bromide cation 23 rHBr
CH3ONO Methyl nitrite 23 rCO
C2HF3 Trifluoroethylene 23 rCF
C3H8O2 Methane, dimethoxy- 22 rCO
HI Hydrogen iodide 22 rHI
HOI Hypoiodous acid 21 rOH
MgO magnesium oxide 21 rMgO
CH3OC2H5 Ethane, methoxy- 21 rCO
C4H5N Cyclopropanecarbonitrile 20 rCC
C2H4F2 1,2-difluoroethane 20 rCC
GeH3F monofluorogermane 20 rGeH
C4H10O Propane, 2-methoxy- 19 rCO
CH3OCHO methyl formate 19 rCO
CF3COOH trifluoroacetic acid 19 rCO
CF3COOH trifluoroacetic acid 18 rOH
DF Hydrofluoric acid-d 18 rDF
C4H8O2 1,3-Dioxolane, 2-methyl- 18 rCO
Si(CH3)4 tetramethylsilane 18 rSiC
DCl Hydrochloric acid-d 17 rDCl
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 16 rCO
BeS beryllium sulfide 16 rBeS
MgF Magnesium monofluoride 16 rMgF
NH+ imidogen cation 16 rNH
HNCNH diiminomethane 15 rCN
SbH3 Stibine 15 rSbH
TeH Telluryl radical 15 rHTe
C2H5F fluoroethane 15 rCF
C3H3NO Oxazole 15 rCO
C6H5OCH3 Anisole 15 rCO
CH2NN diazomethane 15 rNN
CH Methylidyne 15 rCH
CH3OCHO methyl formate 15 rCO
CF3COOH trifluoroacetic acid 14 rCC
HNCO Isocyanic acid 14 rCO
DS Mercapto-d 14 rSD
NH2CONH2 Urea 14 rNH
H2Te Hydrogen Telluride 13 rHTe
C6H8 Bicyclo[2.1.1]hex-2-ene 13 rCC
COBr2 Carbonic dibromide 13 rCO
C4H5N (E)-2-Butenenitrile 13 rCC
C4H5N Cyclopropanecarbonitrile 13 rCC
C2H Ethynyl radical 13 rCC
C10H8 Azulene 13 rCC
C3O2 Carbon suboxide 12 rCC
CH3CH2CHO Propanal 12 rCC
DO Hydroxyl-d 11 rDO
C4H8O2 Ethyl acetate 11 rCC
C4H8O2 Ethyl acetate 11 rCO
C2H5F fluoroethane 11 rCC
C2- carbon diatomic anion 10 rCC
C5H12O Butane, 1-methoxy- 10 rCO
C3H6O 2-Propen-1-ol 10 rCH
C3H6O 2-Propen-1-ol 10 rCH
C3H6O 2-Propen-1-ol 10 rCH
C3H6O 2-Propen-1-ol 10 rCH
C3H6O 2-Propen-1-ol 10 rCH
CFCl3 Trichloromonofluoromethane 10 rCF
HBr hydrogen bromide 10 rHBr
ICN Cyanogen iodide 10 rCN
HS+ sulfur monohydride cation 9 rSH
CH2BrCl Methane, bromochloro- 9 rHC
CH2FCl fluorochloromethane 9 rCF
CHF3 Methane, trifluoro- 9 rCH
C2H2O2 Ethanedial 9 rCH
BN boron nitride 8 rBN
C3H4O Cyclopropanone 8 rCC
C4H5NO 3-Methylisoxazole 8 rCC
C4H4N2 1,3-Diazine 8 rCN
CHF2Cl difluorochloromethane 8 rCF
CH3NH2 methyl amine 8 rCN
CN- cyanide anion 8 rCN
PH+ phosphorus monohydride cation 8 rPH
SiH4 Silane 8 rSiH
LiOH lithium hydroxide 7 rOH
CSe2 Carbon diselenide 7 rCSe
CH3NH2 methyl amine 7 rNH
CH3NC methyl isocyanide 7 rCN
CH2 Methylene 7 rCH
C3H3NO Oxazole 7 rCO
C5H6 Propellane 7 rCC
C3F6 hexafluoropropene 7 rCF
C3H2N2 Malononitrile 6 rCC
C3H3NO Oxazole 6 rCH
C3H3NO Oxazole 6 rCH
C3H3NO Oxazole 6 rCH
C5H10 2-Pentene, (E)- 6 rCC
C6H5OH phenol 6 rCO
C3H4N2 1H-Pyrazole 6 rCH
C3H4N2 1H-Pyrazole 6 rCH
C3H4N2 1H-Pyrazole 6 rCH
CH2NN diazomethane 6 rCN
CH3CH(NH2)COOH Alanine 6 rCC
ClCN chlorocyanogen 6 rCN
HSiCl Chlorosilylene 6 rSiH
H2CSe Selenoformaldehyde 6 rCSe
NH2SH Thiohydroxylamine 5 rSH
CH3NHCH3 Dimethylamine 5 rCH
CH3NC methyl isocyanide 5 rCN
CH2F2 Methane, difluoro- 5 rCH
CH3CHClCH3 Propane, 2-chloro- 5 rCH
C3H8O2 Methane, dimethoxy- 5 rCO
C4H6 Methylenecyclopropane 5 rCC
C4H6O Cyclobutanone 5 rCC
C3F6 hexafluoropropene 5 rCC
BeH beryllium monohydride 5 rBeH
AsH3 Arsine 4 rAsH
C2H2O2 Ethanedial 4 rCC
C5H10S 2H-Thiopyran, tetrahydro- 4 rCC
C5H6 Bicyclo[2.1.0]pent-2-ene 4 rCC
C6H12 (E)-3-methylpent-2-ene 4 rCC
C5H7N Cyclobutanecarbonitrile 4 rCC
C4H6 Bicyclo[1.1.0]butane 4 rCC
CCl2O Phosgene 4 rCO
Fe(CO)5 Iron pentacarbonyl 4 rCO
CH3ONO Methyl nitrite 3 rCH
CH3ONO Methyl nitrite 3 rCH
C6H6 Fulvene 3 rCC
CH3COCH2CH3 2-Butanone 3 rCC
CH3CH2NH2 Ethylamine 3 rCH
CH3COCl Acetyl Chloride 3 rCO
CH3CH2O Ethoxy radical 3 rCH
CH3CH(NH2)COOH Alanine 3 rCC
CH2CHCH2CH3 1-Butene 3 rCC
C3H8O2 1,3-Propanediol 3 rOH
C5H8 Cyclopentene 3 rCC
C4H6S Thiophene, 2,5-dihydro- 3 rCH
BO boron monoxide 3 rBO
HCCl Chloromethylene 3 rCH
SCSe Carbon sulfide selenide 3 rCSe
SiH3Cl chlorosilane 2 rSiH
SiH2Cl2 dichlorosilane 2 rSiH
H2Se Hydrogen selenide 2 rSeH
HSe Selenium monohydride 2 rSeH
P2H4 Diphosphine 2 rPH
P2H4 Diphosphine 2 rPH
C10H8 naphthalene 2 rCC
C2H2+ acetylene cation 2 rCC
C2H2+ acetylene cation 2 rCH
B2H6 Diborane 2 rBH
B2H6 Diborane 2 rBH
BH Boron monohydride 2 rBH
C5H10 2-Pentene, (Z)- 2 rCC
C5H8 Cyclobutane, methylene- 2 rCC
C5H8 Cyclobutane, methylene- 2 rCH
C5H8 Bicyclo[2.1.0]pentane 2 rCC
C6H5OCH3 Anisole 2 rCO
C4H8O2 Ethyl acetate 2 rCC
C4H5NO Isoxazole, 5-methyl- 2 rCC
CH2ClCHCHCH3 2-Butene, 1-chloro- 2 rCC
CH3CH2SH ethanethiol 2 rCH
CH3CH2SH ethanethiol 2 rCH
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
C6H6 Fulvene 2 rCC
C6H10 1-Butyne, 3,3-dimethyl- 2 rCC
CH2CCHCH3 1,2-Butadiene 2 rCC
CH2CHCH2CH3 1-Butene 1 rCC
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1 rCH
C8H8 cyclooctatetraene 1 rCC
C6H6 Fulvene 1 rCC
C6H6 Fulvene 1 rCH
C6H8 (Z)-hexa-1,3,5-triene 1 rCC
CH3COCl Acetyl Chloride 1 rCC
CH3CH2O Ethoxy radical 1 rCH
CH3CH2O Ethoxy radical 1 rCH
CH2ClCHCHCH3 2-Butene, 1-chloro- 1 rCH
CH2CHOCHCH2 Vinyl ether 1 rCH
CH2CHOCHCH2 Vinyl ether 1 rCO
CH3SiFH2 fluoromethylsilane 1 rSiF
CHF2Cl difluorochloromethane 1 rCH
CH3OC2H5 Ethane, methoxy- 1 rCH
CH3OC2H5 Ethane, methoxy- 1 rCH
CH3OC2H5 Ethane, methoxy- 1 rCH
CH3OC2H5 Ethane, methoxy- 1 rCH
CH3OC2H5 Ethane, methoxy- 1 rCH
CH3OCHO methyl formate 1 rCH
CH3OCHO methyl formate 1 rCH
D2 Deuterium diatomic 1 rDD
C4H4N2 1,3-Diazine 1 rCN
C4H10O Propane, 2-methoxy- 1 rCH
C4H8O2 Ethyl acetate 1 rCH
C4H6 Cyclobutene 1 rCC
C3H5ClO Oxirane, (chloromethyl)- 1 rCC
C4H10O Ethoxy ethane 1 rCC
C6H6 Fulvene 1 rCC
C6H12 Cyclohexane 1 rCH
C6H5NH2 aniline 1 rCC
C5H9N Pentanenitrile 1 rCC
C5H8 Bicyclo[2.1.0]pentane 1 rCC
C5H8 Ethenylcyclopropane 1 rCC
C5H8O 2H-Pyran, 3,4-dihydro- 1 rCC
C5H10 2-Pentene, (Z)- 1 rCH
C5H10O 2-Butanone, 3-methyl- 1 rCC
C5H10O 2-Butanone, 3-methyl- 1 rCH
C5H5N Pyridine 1 rCC
BH+ boron monohydride cation 1 rBH
C2H5N Aziridine 1 rCH
C2H5N Aziridine 1 rCH
C10H8 Azulene 1 rCC
HD Deuterium hydride 1 rDH
H2 Hydrogen diatomic 1 rHH
SiH3F monofluorosilane 1 rSiH