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Compare Calculated Bonds for C-H

17 01 10 14 40

HF/6-31G(2df,p)

Histogram of Bond lengths (in Å) vs number of species


Values greater than 5.50 are in the 5.50 bin. Values less than 1.00 are in the 1.00 bin.

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1.00 1.50 2.00 2.50 3.00 3.50 4.00 4.50 5.00 5.50
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.094 0.157

  Species Name Bond Length (Å)
Lowest value HCCOH ethynol 1.053
Highest value CH3CH2CH2CH3 Butane 4.717

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
CH Methylidyne 1.110 1 2
CH+ Methylidyne cation 1.114 1 2
CH2- methylene anion 1.134 1 2
    1.134 1 3
CH2 Methylene 1.072 1 2
    1.072 1 3
CH2+ methylene cation 1.084 1 2
    1.084 1 3
CH3- methyl anion 1.119 1 2
    1.119 1 3
    1.119 1 4
CH3 Methyl radical 1.073 1 2
    1.073 1 3
    1.073 1 4
CH3+ methyl cation 1.081 1 2
    1.081 1 3
    1.081 1 4
CH4- Methane anion 1.141 1 2
    1.141 1 3
    1.141 1 4
    1.141 1 5
CH4 Methane 1.084 1 2
    1.084 1 3
    1.084 1 4
    1.084 1 5
CH4+ Methane cation 1.112 1 2
    1.112 1 3
    1.112 1 4
    1.112 1 5
CH3D methane-d 1.084 1 3
    1.084 1 4
    1.084 1 5
CH2D2 methane-d2 1.084 1 2
    1.084 1 3
CHD3 methane-d3 1.084 1 2
C2H- Ethynyl anion 1.058 1 3
C2H Ethynyl radical 1.056 1 3
C2H+ Ethynyl cation 1.074 1 3
HCN Hydrogen cyanide 1.058 1 2
HCN+ hydrogen cyanide cation 1.083 1 2
HCP Phosphaethyne 1.062 1 2
HCO- formyl anion 1.254 1 2
HCO Formyl radical 1.109 1 2
HCO+ Formyl cation 1.087 1 2
HCS- Thioformyl anion 1.111 1 2
HCS+ Thioformyl cation 1.074 1 2
HCCl Chloromethylene 1.095 1 3
CHBr bromomethylene 1.094 1 3
HCCH- acetylene anion 1.103 1 3
    1.103 2 4
C2H2 Acetylene 1.055 1 3
    1.055 2 4
C2H2+ acetylene cation 1.071 1 3
    1.071 2 4
H2CC- vinylidene anion 1.100 1 3
    1.100 1 4
CCH2 vinylidene 1.077 1 3
    1.077 1 4
ZnCH2 Zinc methylene 1.082 2 3
    1.082 2 4
H2CN Dihydrogen cyanide radical 1.083 1 3
    1.083 1 4
H2CN+ hydrocyanonium cation 1.098 1 3
    1.098 1 4
HCNH methyleneazane 1.083 1 3
HCNH+ N-protonated HCN 1.073 1 3
H2CO- formaldehyde anion 1.119 2 3
    1.119 2 4
H2CO Formaldehyde 1.095 2 3
    1.095 2 4
H2CO+ formaldehyde cation 1.091 2 3
    1.091 2 4
HOCH hydroxycarbene 1.104 1 3
H2CS- thioformaldehyde anion 1.083 2 3
    1.083 2 4
H2CS Thioformaldehyde 1.079 2 3
    1.079 2 4
H2CS+ thioformaldehyde cation 1.082 2 3
    1.082 2 4
H2CSe Selenoformaldehyde 1.077 1 3
    1.077 1 4
CH2F fluoromethyl radical 1.075 1 3
    1.075 1 4
CH2F+ fluoromethyl cation 1.083 1 3
    1.083 1 4
CH2Cl+ chloromethyl cation 1.080 1 3
    1.080 1 4
CH2Cl chloromethyl radical 1.071 1 3
    1.071 1 4
CH2Br bromomethyl radical 1.071 1 3
    1.071 1 4
CH3Li methyl lithium 1.093 2 3
    1.093 2 4
    1.093 2 5
C2H3- vinyl anion 1.120 1 3
    1.099 2 4
    1.096 2 5
C2H3 vinyl 1.072 1 3
    1.080 2 4
    1.077 2 5
C2H3+ vinyl cation 1.086 1 2
    2.031 1 3
    1.086 2 4
    1.073 3 5
CH2BH methyleneborane 1.077 1 3
    1.077 1 4
CuCH3 monomethyl copper 1.088 2 3
    1.088 2 4
    1.088 2 5
ZnCH3 Zinc monomethyl 1.087 2 3
    1.087 2 4
    1.087 2 5
CH2NH Methanimine 1.085 1 3
    1.082 1 4
CH2NH+ Methanimine cation 1.086 1 3
    1.082 1 4
CHNH2 aminomethylene 1.099 1 3
CH2PH Phosphaethene 1.075 1 3
    1.077 1 4
CH3O- methoxy anion 1.135 1 3
    1.135 1 4
    1.135 1 5
CH3O Methoxy radical 1.090 1 3
    1.087 1 4
    1.087 1 5
CH3O+ Methoxy cation 1.090 1 3
    1.090 1 4
    1.090 1 5
CH2OH Hydroxymethyl radical 1.074 1 3
    1.078 1 4
CH2OH+ hydroxymethyl cation 1.079 1 3
    1.082 1 4
CH3S thiomethoxy 1.085 1 3
    1.082 1 4
    1.082 1 5
H2CSH+ Thioformaldehyde, protonated 1.077 2 3
    1.078 2 4
CH3F Methyl fluoride 1.084 1 3
    1.084 1 4
    1.084 1 5
CH3F+ methyl fluoride cation 1.077 1 3
    1.173 1 4
    1.173 1 5
CH3Cl Methyl chloride 1.079 1 3
    1.079 1 4
    1.079 1 5
CH3Cl+ Methyl chloride cation 1.084 1 3
    1.077 1 4
    1.077 1 5
CH3Br methyl bromide 1.078 1 3
    1.078 1 4
    1.078 1 5
C2H4- Ethylene anion 1.096 1 3
    1.096 1 4
    1.096 2 5
    1.096 2 6
C2H4 Ethylene 1.076 1 3
    1.076 1 4
    1.076 2 5
    1.076 2 6
C2H4+ Ethylene cation 1.077 1 3
    1.077 1 4
    1.077 2 5
    1.077 2 6
CH2SiH2 silaethylene 1.076 1 3
    1.076 1 4
CH2NH2+ methyleneamine cation 1.076 1 3
    1.076 1 4
CH3OH- Methyl alcohol anion 1.124 1 3
    1.122 1 4
    1.122 1 5
CH3OH Methyl alcohol 1.083 1 3
    1.089 1 4
    1.089 1 5
CH3OH+ Methyl alcohol cation 1.075 1 3
    1.084 1 4
    1.084 1 5
CH3SH Methanethiol 1.082 1 4
    1.081 1 5
    1.081 1 6
CH3SH+ Methanethiol cation 1.080 1 4
    1.084 1 5
    1.084 1 6
C2H5- Ethyl anion 1.114 1 3
    1.099 1 4
    1.099 1 5
    1.113 2 6
    1.113 2 7
C2H5 Ethyl radical 1.091 1 3
    1.086 1 4
    1.086 1 5
    1.076 2 6
    1.076 2 7
C2H5+ Ethyl cation 1.315 1 2
    1.315 1 3
    1.077 2 4
    1.077 2 5
    1.077 3 6
    1.077 3 7
CH3BH2 methylborane 1.095 1 3
    1.085 1 4
    1.085 1 5
CH3NH2 methyl amine 1.091 1 3
    1.085 1 4
    1.085 1 5
CH3NH2+ methyl amine cation 1.089 1 3
    1.080 1 4
    1.080 1 5
CH3PH2 Methyl phosphine 1.082 1 3
    1.085 1 4
    1.085 1 5
CH3OH2+ Methanol, protonated 1.077 1 3
    1.076 1 4
    1.076 1 5
CH3SH2+ protonated methylsulfide 1.078 1 3
    1.081 1 4
    1.081 1 5
C2H6 Ethane 1.086 1 3
    1.086 1 4
    1.086 1 5
    1.086 2 6
    1.086 2 7
    1.086 2 8
C2H6+ ethane cation 1.077 1 3
    1.137 1 4
    1.137 1 5
    1.077 2 6
    1.137 2 7
    1.137 2 8
CH3SiH3 methyl silane 1.086 1 3
    1.086 1 4
    1.086 1 5
GeH3CH3 methyl germane 1.085 2 6
    1.085 2 7
    1.085 2 8
CH3NH3 methyl ammonium radical 1.080 1 3
    1.080 1 4
    1.080 1 5
CH3NH3+ protonated methylamine 1.079 1 3
    1.079 1 4
    1.079 1 5
CH3PH3+ methyl phosphine, protonated 1.084 1 3
    1.084 1 4
    1.084 1 5
C2H7+ Ethane, protonated 1.240 1 2
    1.240 1 3
    1.083 2 4
    1.074 2 6
    1.076 2 8
    1.083 3 5
    1.074 3 7
    1.076 3 9
HCCN cyanomethylene 1.064 1 4
HCNO fulminic acid 1.054 3 4
HCOO formate neutral radical 1.094 1 2
HCO2- formate anion 1.133 1 2
HCCO ketenyl radical 1.058 2 4
HFCO formyl fluoride 1.085 1 4
HFCO+ formyl fluoride cation 1.087 1 4
CHF2 difluoromethyl radical 1.079 1 2
CHF2+ difluoromethyl cation 1.084 1 2
HCCF Fluoroacetylene 1.053 2 4
HCCF+ fluoroacetylene cation 1.069 2 4
HCCCl Chloroacetylene 1.054 1 4
COHCl Formyl chloride 1.085 1 4
CHCl2 dichloromethyl radical 1.071 1 2
CHCl2+ dichloromethyl cation 1.080 1 2
CHFCl Chlorofluoromethyl radical 1.075 1 2
CHFCl+ Chlorofluoromethyl cation 1.082 1 2
HCCBr bromoacetylene 1.054 1 4
COHBr Formyl bromide 1.086 1 3
CHBr2 dibromomethyl radical 1.071 1 2
CH2N2 diazirine 1.074 1 4
    1.074 1 5
CH2NN diazomethane 1.068 1 4
    1.068 1 5
HCOOH Formic acid 1.087 1 4
C2H2O Oxirene 1.061 2 4
    1.061 3 5
CH2O2 Dioxirane 1.079 1 2
    1.079 1 3
CH2CO Ketene 1.070 1 4
    1.070 1 5
HCCOH ethynol 1.053 2 4
CH2CS Thioketene 1.074 1 4
    1.074 1 5
CH2F2 Methane, difluoro- 1.082 1 2
    1.082 1 3
CH2Cl2 Methylene chloride 1.075 1 2
    1.075 1 3
CH2FCl fluorochloromethane 1.078 1 4
    1.078 1 5
CH2Br2 dibromomethane 1.074 1 2
    1.074 1 3
CH2BrCl Methane, bromochloro- 1.075 1 4
    1.075 1 5
CH2BrF Methane, bromofluoro- 1.077 1 4
    1.077 1 5
C3H3- Propargyl anion 1.081 1 4
    1.081 1 5
    1.093 3 6
C3H3 Propargyl radical 1.074 1 4
    1.074 1 5
    1.055 3 6
C3H3+ Propargyl cation 1.079 1 4
    1.079 1 5
    1.065 3 6
C3H3 cyclopropenyl radical 1.082 1 2
    1.067 3 5
    1.067 4 6
C3H3+ cyclopropenyl cation 1.071 1 4
    1.071 2 5
    1.071 3 6
CH3CN- acetonitrile anion 1.092 1 4
    1.093 1 5
    1.093 1 6
CH3CN Acetonitrile 1.083 1 4
    1.083 1 5
    1.083 1 6
CH3CN+ Acetonitrile cation 1.098 1 4
    1.086 1 5
    1.086 1 6
CHNCH2 2H-Azirine 1.073 2 4
    1.078 3 5
    1.078 3 6
HCNCH2+ 2H-Azirine cation 1.075 2 4
    1.073 3 5
    1.073 3 6
CHNHCH 1H-Azirine 1.063 2 5
    1.063 3 6
CH3NC methyl isocyanide 1.082 1 4
    1.082 1 5
    1.082 1 6
H2CCNH Ethenimine 1.072 1 4
    1.072 1 5
HCCNH2 Ethynamine 1.053 1 4
H2CNCH methyleneaminomethylene 1.076 1 4
    1.076 1 5
    1.091 3 6
CHONH2 formamide 1.094 1 4
CH2NOH formaldoxime 1.079 1 4
    1.074 1 5
CH3NO nitrosomethane 1.083 1 4
    1.085 1 5
    1.085 1 6
CH3OO- methylperoxy anion 1.101 1 4
    1.099 1 5
    1.099 1 6
CH3OO methylperoxy radical 1.081 1 4
    1.082 1 5
    1.082 1 6
CH3OO+ methylperoxy cation 1.076 1 4
    1.079 1 5
    1.079 1 6
CH3CO Acetyl radical 1.084 1 4
    1.084 1 5
    1.084 1 6
CH3CO+ acetyl cation 1.086 1 4
    1.086 1 5
    1.086 1 6
CH2CHO Vinyloxy radical 1.089 1 2
    1.074 3 5
    1.074 3 6
CNOH3 1,2-oxaziridine 1.079 1 4
    1.078 1 5
CH2OOH CH2OOH radical 1.075 1 4
    1.075 1 5
HOCHNH hydroxymethylimine 1.082 1 4
CH2COH+ ketene, protonated 1.079 1 4
    1.079 1 5
CH3BO Borane, methyloxo- 1.085 1 4
    1.085 1 5
    1.085 1 6
CH2BOH hydroxy(methylene)borane 1.075 1 4
    1.075 1 5
NaOCH3 Sodium methoxide 1.101 3 4
    1.101 3 5
    1.101 3 6
CHSNH2 thioformamide 1.081 1 4
NHCHSH Methanimidothioic acid 1.084 2 5
CH2CHF Ethene, fluoro- 1.074 1 4
    1.074 2 5
    1.073 2 6
CH2FOH fluoromethanol 1.086 1 4
    1.081 1 5
C2H3Cl Ethene, chloro- 1.071 1 4
    1.074 2 5
    1.075 2 6
CH3OCl methyl hypochlorite 1.083 3 4
    1.084 3 5
    1.084 3 6
CH3MgBr Methyl Magnesium Bromide 1.089 1 4
    1.089 1 5
    1.089 1 6
CH3CCH propyne 1.084 1 5
    1.084 1 6
    1.084 1 7
    1.054 3 4
CH2CCH2 allene 1.076 2 4
    1.076 2 5
    1.076 3 6
    1.076 3 7
C3H4 cyclopropene 1.083 1 6
    1.083 1 7
    1.066 2 4
    1.066 3 5
NHCHNH2 aminomethanimine 1.086 1 4
CH3CHN methylmethaniminyl radical 1.086 1 4
    1.082 2 5
    1.086 2 6
    1.086 2 7
CH2CHNH vinylazine 1.083 1 4
    1.074 2 5
    1.074 2 6
CH3CHO Acetaldehyde 1.099 1 4
    1.082 2 5
    1.087 2 6
    1.087 2 7
CH3CHO+ acetaldehyde cation 1.090 1 4
    1.080 2 5
    1.088 2 6
    1.088 2 7
C2H4O Ethylene oxide 1.078 2 4
    1.078 2 5
    1.078 3 6
    1.078 3 7
C2H4O+ ethylene oxide cation 1.077 2 4
    1.077 2 5
    1.077 3 6
    1.077 3 7
CH2(OH)2 methanediol 1.085 1 4
    1.085 1 5
CH2CHOH ethenol 1.077 1 4
    1.072 1 5
    1.075 2 6
H2CONH2+ protonated formamide 1.076 1 4
NH2CHOH+ Formamide, O-protonated 1.076 1 4
C2H4S Thiirane 1.075 2 4
    1.075 2 5
    1.075 3 6
    1.075 3 7
CH2CHSH Ethenethiol 1.076 1 4
    1.075 1 5
    1.076 2 6
CH3SSH Hydrogen methyl disulfide 1.081 1 5
    1.084 1 6
    1.081 1 7
HSCH2SH Methanedithiol 1.080 1 4
    1.080 1 5
CH3CHS Thioacetaldehyde 1.082 1 4
    1.081 2 5
    1.088 2 6
    1.088 2 7
CH2CH2Cl 2-chloroethyl radical 1.074 1 4
    1.074 1 5
    1.078 2 6
    1.078 2 7
CHClCH3 1-chloroethyl radical 1.073 1 4
    1.084 2 5
    1.085 2 6
    1.089 2 7
C3H5 Allyl radical 1.078 1 2
    1.074 3 5
    1.076 3 7
    1.074 4 6
    1.076 4 8
C3H5+ Allyl cation 1.073 1 2
    1.077 3 5
    1.077 3 7
    1.077 4 6
    1.077 4 8
CH3CHCH 1-propenyl radical 1.083 1 4
    1.072 2 5
    1.084 3 6
    1.087 3 7
    1.087 3 8
C2H5N Aziridine 1.076 3 5
    1.077 3 6
    1.076 4 7
    1.077 4 8
CH2CHNH2 aminoethene 1.077 1 4
    1.073 1 5
    1.078 2 6
CH2NCH3 N-methylmethanimine 1.090 1 4
    1.085 1 5
    1.085 1 6
    1.087 3 7
    1.080 3 8
CH3CHNH ethanimine 1.082 1 4
    1.087 1 5
    1.087 1 6
    1.088 2 7
CH3CH2O Ethoxy radical 1.086 1 4
    1.085 1 5
    1.085 1 6
    1.090 2 7
    1.090 2 8
CH3CHOH 1-hydroxy-ethyl radical 1.081 1 4
    1.086 2 5
    1.085 2 6
    1.090 2 7
CH3CHOH+ acetaldehyde, protonated 1.083 1 4
    1.080 2 5
    1.089 2 6
    1.089 2 7
NH2CH2OH aminomethanol 1.087 2 6
    1.082 2 7
CH2CH2OH 2-hydroxy ethyl radical 1.095 2 5
    1.091 2 6
    1.075 3 7
    1.074 3 8
CH3OCH2 methoxymethyl radical 1.082 2 4
    1.087 2 5
    1.088 2 6
    1.074 3 7
    1.080 3 8
C2H5F fluoroethane 1.085 1 4
    1.085 1 5
    1.086 2 6
    1.085 2 7
    1.085 2 8
CH3CH2Cl Ethyl chloride 1.087 1 3
    1.084 1 4
    1.084 1 5
    1.080 2 7
    1.080 2 8
C2H5Br Ethyl bromide 1.087 1 6
    1.084 1 7
    1.084 1 8
    1.079 2 4
    1.079 2 5
C3H6 Cyclopropane 1.075 1 4
    1.075 1 7
    1.075 2 5
    1.075 2 8
    1.075 3 6
    1.075 3 9
CH2CHCH3 Propene 1.085 1 7
    1.087 1 8
    1.087 1 9
    1.080 2 6
    1.077 3 4
    1.076 3 5
Zn(CH3)2 dimethyl zinc 1.088 2 4
    1.088 2 6
    1.088 2 7
    1.088 3 5
    1.088 3 8
    1.088 3 9
NH2CH2NH2 diaminomethane 1.084 1 4
    1.084 1 5
C2H6N+ aziridine, protonated 1.073 2 6
    1.073 2 7
    1.073 3 8
    1.073 3 9
CH3CH2OH Ethanol 1.086 1 5
    1.085 1 6
    1.085 1 7
    1.090 2 8
    1.090 2 9
CH3OCH3 Dimethyl ether 1.083 2 4
    1.090 2 6
    1.090 2 7
    1.083 3 5
    1.090 3 8
    1.090 3 9
CH3CH2SH ethanethiol 1.087 1 4
    1.086 1 5
    1.084 1 6
    1.083 2 7
    1.084 2 8
CH3SCH3 Dimethyl sulfide 1.083 2 4
    1.083 2 6
    1.083 2 7
    1.083 3 5
    1.083 3 8
    1.083 3 9
CH3SCH3+ dimethyl sulfide cation 1.081 2 4
    1.084 2 6
    1.084 2 7
    1.081 3 5
    1.084 3 8
    1.084 3 9
CH3SeCH3 dimethylselenide 1.082 2 4
    1.082 2 6
    1.082 2 7
    1.082 3 5
    1.082 3 8
    1.082 3 9
CH3CHCH3 Isopropyl radical 1.078 1 4
    1.087 2 5
    1.092 2 7
    1.085 2 8
    1.087 3 6
    1.092 3 9
    1.085 3 10
CH3CHCH3+ Isopropyl cation 1.082 1 2
    1.080 3 5
    1.104 3 7
    1.084 3 8
    1.080 4 6
    1.104 4 9
    1.084 4 10
C3H7 n-Propyl radical 1.076 1 9
    1.076 1 10
    1.087 2 7
    1.087 2 8
    1.086 3 4
    1.086 3 5
    1.086 3 6
C3H7+ cyclopropane, protonated 1.074 1 4
    1.074 1 5
    1.075 2 6
    1.075 2 7
    1.088 3 8
    1.077 3 9
    1.077 3 10
CH3CH2NH2 Ethylamine 1.087 2 7
    1.087 2 8
    1.087 3 4
    1.087 3 5
    1.087 3 6
CH3NHCH3 Dimethylamine 1.094 3 5
    1.086 3 7
    1.085 3 9
    1.094 4 6
    1.086 4 8
    1.085 4 10
CH3PHCH3 dimethylphosphine 1.085 3 5
    1.085 3 7
    1.084 3 9
    1.085 4 6
    1.085 4 8
    1.084 4 10
C3H8 Propane 1.088 1 4
    1.088 1 5
    1.086 2 6
    1.087 2 8
    1.087 2 9
    1.086 3 7
    1.087 3 10
    1.087 3 11
SiH2(CH3)2 dimethylsilane 1.086 4 6
    1.087 4 8
    1.087 4 9
    1.086 5 7
    1.087 5 10
    1.087 5 11
(CH3)2NH2+ dimethylammonium cation 1.080 2 6
    1.080 2 8
    1.080 2 9
    1.080 3 7
    1.080 3 10
    1.080 3 11
CH3CH2NH3+ ethylamine, protonated 1.081 2 7
    1.081 2 8
    1.083 3 9
    1.085 3 10
    1.085 3 11
HCCCN Cyanoacetylene 1.056 4 5
CHF3 Methane, trifluoro- 1.080 1 2
CHCl3 Chloroform 1.072 1 2
CHFCl2 fluorodichloromethane 1.074 1 2
CHF2Cl difluorochloromethane 1.077 1 2
CHBr3 bromoform 1.072 1 2
CHBrCl2 Methane, bromodichloro- 1.072 1 2
CHClBr2 Methane, dibromochloro- 1.072 1 2
CHFClBr fluorochlorobromomethane 1.074 1 5
CHBrF2 Methane, bromodifluoro- 1.077 1 2
CHBr2F dibromofluoromethane 1.074 1 2
C4H2 Diacetylene 1.055 3 5
    1.055 4 6
H2CNCN cyanamide, methylene 1.077 1 5
    1.081 1 6
C2H2O2 Ethanedial 1.094 1 3
    1.094 2 4
C3H2O Propadienal 1.079 1 5
    1.079 1 6
CH2CF2 Ethene, 1,1-difluoro- 1.070 1 3
    1.070 1 4
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1.071 1 5
    1.071 2 6
C2H2F2 Ethene, 1,2-difluoro-, (E)- 1.072 1 5
    1.072 2 6
CH2CCl2 Ethene, 1,1-dichloro- 1.073 1 3
    1.073 1 4
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1.071 1 3
    1.071 2 4
CHClCHCl Ethene, 1,2-dichloro-, (E)- 1.071 1 3
    1.071 2 4
CHFCHClz (Z)-1-Chloro-2-fluoroethene 1.069 1 5
    1.073 2 6
CHFCHCl (E)-1-chloro-2-fluoroethene 1.071 1 5
    1.072 2 6
C2H2ClF 1-chloro-1-fluoroethylene 1.073 2 5
    1.070 2 6
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 1.072 1 5
    1.072 2 6
C3H3N acrylonitrile 1.074 3 4
    1.074 5 6
    1.074 5 7
C3H3N+ acrylonitrile cation 1.078 3 4
    1.077 5 6
    1.077 5 7
CH3N3 methyl azide 1.080 1 5
    1.087 1 6
    1.087 1 7
CH3COO- acetate anion 1.086 1 3
    1.089 1 4
    1.089 1 5
CH3NO2 Methane, nitro- 1.081 1 3
    1.077 1 4
    1.077 1 5
HOCH2CN cyanomethanol 1.086 1 4
    1.081 1 5
CH3NCO methylisocyante 1.081 1 5
    1.084 1 6
    1.084 1 7
CH3ONO Methyl nitrite 1.079 1 3
    1.082 1 4
    1.082 1 5
C2H3NO Nitrosoethylene 1.075 1 5
    1.074 1 6
    1.076 2 7
CH3COF Acetyl fluoride 1.079 2 5
    1.084 2 6
    1.084 2 7
CH3COCl Acetyl Chloride 1.081 2 5
    1.083 2 6
    1.083 2 7
CH2ClCHO chloroacetaldehyde 1.082 1 5
    1.078 1 6
    1.094 2 7
C2H3CCH 1-Buten-3-yne 1.076 1 5
    1.075 3 6
    1.075 3 7
    1.054 4 8
C4H4 cyclobutadiene 1.072 1 5
    1.072 2 6
    1.072 3 7
    1.072 4 8
NH2CH2CN Aminoacetonitrile 1.083 2 7
    1.083 2 8
CH3NHN2+ methyl azide, protonated 1.080 1 5
    1.079 1 6
    1.078 1 7
CH3COOH Acetic acid 1.080 1 4
    1.084 1 5
    1.084 1 6
CH2CHCHO Acrolein 1.098 1 5
    1.076 2 6
    1.075 3 7
    1.077 3 8
CH3OCHO methyl formate 1.080 1 5
    1.082 1 6
    1.082 1 7
    1.088 3 8
CHOCH2OH hydroxy acetaldehyde 1.091 1 6
    1.091 1 7
    1.096 2 8
C3H4O Cyclopropanone 1.077 3 5
    1.077 3 6
    1.077 4 7
    1.077 4 8
C3H4O allenol 1.074 1 5
    1.078 3 6
    1.078 3 7
C2H4O2 1,3-dioxetane 1.086 1 5
    1.086 1 7
    1.086 2 6
    1.086 2 8
CH3CHF2 Ethane, 1,1-difluoro- 1.083 1 3
    1.084 2 6
    1.084 2 7
    1.084 2 8
C2H4F2 1,2-difluoroethane 1.084 1 5
    1.084 1 6
    1.084 2 7
    1.084 2 8
CH3CHCl2 Ethane, 1,1-dichloro- 1.075 1 3
    1.082 2 6
    1.084 2 7
    1.084 2 8
CH2ClCH2Cl Ethane, 1,2-dichloro- 1.078 1 5
    1.078 1 6
    1.078 2 7
    1.078 2 8
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1.079 1 5
    1.079 1 6
    1.083 2 7
    1.083 2 8
CH3CHFCl Ethane, 1-chloro-1-fluoro- 1.079 1 3
    1.083 2 6
    1.085 2 7
    1.083 2 8
CH2BrCH2Br Ethane, 1,2-dibromo- 1.078 1 5
    1.078 1 6
    1.078 2 7
    1.078 2 8
CH2BrCH2Cl 1-bromo-2-chloroethane 1.078 1 5
    1.078 1 6
    1.078 2 7
    1.078 2 8
C2H5CN ethyl cyanide 1.084 1 5
    1.084 1 6
    1.084 1 7
    1.084 2 8
    1.084 2 9
CH3CONH2 Acetamide 1.080 1 5
    1.085 1 6
    1.086 1 7
CH3CHNOH Acetaldoxime 1.082 1 6
    1.087 1 7
    1.087 1 8
    1.082 2 9
HCONHCH3 N-methylformamide 2.010 1 6
    1.083 4 7
    1.080 4 8
    1.086 4 9
CH3COCH2 Acetonyl radical 1.074 3 5
    1.075 3 6
    1.082 4 7
    1.086 4 8
    1.086 4 9
C2H5OO ethylperoxy radical 1.085 1 5
    1.084 1 6
    1.084 1 7
    1.084 2 8
    1.084 2 9
CH3C(OH)=NH Ethaninidic acid 1.082 2 5
    1.085 2 6
    1.085 2 7
CH3CSNH2 Ethanethioamide 1.078 3 5
    1.087 3 6
    1.087 3 7
CH2FCH2OH 2-fluoroethanol 1.084 1 5
    1.089 1 6
    1.085 2 7
    1.084 2 8
CH2CHCH2F Allyl Fluoride 1.087 1 8
    1.087 1 9
    1.079 2 7
    1.075 3 5
    1.074 3 6
C3H5Cl 1-Propene, 3-chloro- 1.077 1 5
    1.075 1 6
    1.077 2 7
    1.080 3 8
    1.079 3 9
CH2ClCH2OH 2-Chloroethanol 1.087 1 5
    1.087 1 6
    1.079 2 7
    1.079 2 8
C3H5Cl 1-chloro-1-propene(Z) 1.071 1 5
    1.079 2 6
    1.081 3 7
    1.087 3 8
    1.087 3 9
C3H5Cl 1-chloro-1-propene(E) 1.072 1 5
    1.077 2 6
    1.084 3 7
    1.087 3 8
    1.087 3 9
CH2CHCHCH2 1,3-Butadiene 1.078 1 5
    1.078 2 6
    1.075 3 7
    1.077 3 8
    1.075 4 9
    1.077 4 10
CHCCH2CH3 1-Butyne 1.054 1 5
    1.086 3 6
    1.086 3 7
    1.085 4 8
    1.084 4 9
    1.084 4 10
CH3CCCH3 2-Butyne 1.085 3 5
    1.085 3 6
    1.085 3 7
    1.085 4 8
    1.085 4 9
    1.085 4 10
CH2CCHCH3 1,2-Butadiene 1.076 1 5
    1.076 1 6
    1.079 3 7
    1.083 4 8
    1.087 4 9
    1.087 4 10
C4H6 Cyclobutene 1.075 1 5
    1.075 2 6
    1.086 3 7
    1.086 3 9
    1.086 4 8
    1.086 4 10
C4H6 1-Methylcyclopropene 1.495 1 2
    3.407 4 6
    1.807 5 6
    4.177 7 10
    1.765 8 10
    1.751 9 10
C4H6 Methylenecyclopropane 1.076 1 3
    1.076 1 4
    1.077 5 7
    1.077 5 8
    1.077 6 9
    1.077 6 10
C4H6 Bicyclo[1.1.0]butane 1.069 1 5
    1.069 2 6
    1.078 3 7
    1.082 3 9
    1.078 4 8
    1.082 4 10
H2NCHCHNH2 diaminoethylene 1.079 1 5
    1.079 2 6
CH3NNCH3 (Z)-1,2-Dimethyldiazene 1.081 3 5
    1.086 3 7
    1.086 3 8
    1.081 4 6
    1.086 4 9
    1.086 4 10
CH3NNCH3 (E)-1,2-Dimethyldiazene 1.084 3 5
    1.085 3 7
    1.085 3 8
    1.084 4 6
    1.085 4 9
    1.085 4 10
CH3COCH3- acetone anion 1.090 3 5
    1.104 3 7
    1.095 3 8
    1.090 4 6
    1.104 4 9
    1.095 4 10
CH3COCH3 Acetone 1.081 3 5
    1.087 3 7
    1.087 3 8
    1.081 4 6
    1.087 4 9
    1.087 4 10
C3H6O Propylene oxide 1.084 2 3
    1.086 2 4
    1.086 2 5
    1.080 6 7
    1.078 8 9
    1.078 8 10
C3H6O 2-Propen-1-ol 1.089 1 5
    1.091 1 6
    1.078 2 7
    1.076 3 8
    1.077 3 9
C2H6O2 1,2-Ethanediol 1.088 1 9
    1.088 1 10
    1.088 2 7
    1.088 2 8
CH3CH2CHO Propanal 1.085 1 5
    1.084 1 6
    1.084 1 7
    1.090 2 8
    1.090 2 9
    1.099 3 10
C3H6O Oxetane 1.082 2 5
    1.082 2 6
    1.086 3 7
    1.086 3 8
    1.086 4 9
    1.086 4 10
CH3OOCH3 dimethylperoxide 1.083 3 5
    1.085 3 6
    1.086 3 7
    1.083 4 8
    1.085 4 9
    1.086 4 10
C3H5OH Cyclopropanol 1.079 1 5
    1.075 2 6
    1.075 2 7
    1.076 3 8
    1.075 3 9
C3H6O Acetone enol 1.082 1 5
    1.086 1 6
    1.086 1 7
    1.072 3 8
    1.077 3 9
CH3SOCH3 Dimethyl sulfoxide 1.084 3 5
    1.082 3 7
    1.083 3 9
    1.084 4 6
    1.082 4 8
    1.083 4 10
C3H6S Thietane 1.082 2 5
    1.081 2 6
    1.082 3 7
    1.081 3 8
    1.084 4 9
    1.083 4 10
CH2SHCH2SH 1,2-Ethanedithiol 1.082 1 9
    1.082 1 10
    1.082 2 7
    1.082 2 8
CH3SSCH3 Disulfide, dimethyl 1.084 3 5
    1.081 3 6
    1.081 3 7
    1.084 4 8
    1.081 4 9
    1.081 4 10
C3H6S Thiirane, methyl- 1.084 1 5
    1.084 1 6
    1.088 1 7
    1.076 2 8
    1.076 3 9
    1.075 3 10
CH3CSCH3 Thioacetone 1.080 3 5
    1.088 3 7
    1.088 3 8
    1.080 4 6
    1.088 4 9
    1.088 4 10
CH2ClCH2OH2+ 2-chloroethanol, protonated 1.077 1 5
    1.077 1 6
    1.081 2 7
    1.081 2 8
CH3CHCHCH2 methylallyl radical 1.076 1 5
    1.074 1 6
    1.079 2 7
    1.079 3 8
    1.085 4 9
    1.088 4 10
    1.088 4 11
C3H7N Cyclopropylamine 1.081 1 2
    1.075 4 8
    1.075 4 10
    1.075 5 9
    1.075 5 11
CH7N3 triaminomethane 1.085 1 2
HOCH2CH2NH2 monoethanolamine 1.091 2 7
    1.086 2 8
    1.085 3 9
    1.093 3 10
CH3CHFCH3 2-Fluoropropane 1.086 1 3
    1.085 4 8
    1.086 4 10
    1.086 5 7
    1.085 5 9
    1.086 5 11
CH2FCH2CH3 1-Fluoropropane 1.085 1 5
    1.086 1 6
    1.087 2 7
    1.088 2 8
    1.085 3 9
    1.084 3 10
    1.087 3 11
CH3CHClCH3 Propane, 2-chloro- 1.081 2 5
    1.087 3 6
    1.083 3 8
    1.085 3 10
    1.087 4 7
    1.083 4 9
    1.085 4 11
CH2ClCH2CH3 Propane, 1-chloro- 1.080 1 5
    1.080 1 6
    1.085 2 7
    1.085 2 8
    1.085 3 9
    1.087 3 10
    1.087 3 11
CH3CHBrCH3 i-propyl bromide 1.080 1 3
    1.085 4 6
    1.088 4 7
    1.083 4 8
    1.085 5 9
    1.088 5 10
    1.083 5 11
CH3CH2CH2Br n-propyl bromide 1.080 1 5
    1.080 1 6
    1.085 2 7
    1.085 2 8
    1.085 3 9
    1.087 3 10
    1.087 3 11
CH2CHCH2CH3 1-Butene 1.086 1 6
    1.086 1 7
    1.087 1 8
    1.089 2 9
    1.086 2 10
    1.081 3 5
    1.077 4 11
    1.076 4 12
CH2C(CH3)CH3 1-Propene, 2-methyl- 1.076 2 3
    1.076 2 4
    1.084 5 7
    1.088 5 8
    1.088 5 9
    1.084 6 10
    1.088 6 11
    1.088 6 12
CH3CHCHCH3 2-Butene, (Z)- 1.079 1 5
    1.079 2 6
    1.082 3 7
    1.088 3 9
    1.088 3 10
    1.082 4 8
    1.088 4 11
    1.088 4 12
C4H8 methylcyclopropane 1.497 1 5
    1.086 2 10
    1.087 2 11
    1.087 2 12
    1.501 4 5
    1.076 4 6
    1.076 4 8
CH3CHCHCH3 2-Butene, (E)- 1.080 1 5
    1.080 2 6
    1.085 3 7
    1.088 3 9
    1.088 3 10
    1.085 4 8
    1.088 4 11
    1.088 4 12
C4H8 cyclobutane 1.085 1 5
    1.084 1 6
    1.085 2 7
    1.084 2 8
    1.085 3 9
    1.084 3 10
    1.085 4 11
    1.084 4 12
C2H8N2 Ethylenediamine 1.088 1 11
    1.088 1 12
    1.088 2 9
    1.088 2 10
CH3NHNHCH3 dimethyl hydrazine 1.085 3 7
    1.090 3 8
    1.086 3 9
    1.085 4 10
    1.090 4 11
    1.086 4 12
CH3CHOHCH3 Isopropyl alcohol 1.091 1 5
    1.088 2 6
    1.086 2 7
    1.086 2 8
    1.084 3 9
    1.086 3 10
    1.086 3 11
C3H7OH 1-Propanol 1.086 1 5
    1.087 1 6
    1.084 1 7
    1.087 2 8
    1.088 2 9
    1.091 3 10
    1.090 3 11
CH3OC2H5 Ethane, methoxy- 1.083 1 5
    1.090 1 6
    1.090 1 7
    1.092 3 8
    1.092 3 9
    1.086 4 10
    1.085 4 11
    1.085 4 12
CH3CHSHCH3 2-Propanethiol 1.086 1 3
    1.086 5 7
    1.087 5 9
    1.083 5 10
    1.086 6 8
    1.083 6 11
    1.087 6 12
C3H7SH 1-Propanethiol 1.085 1 4
    1.087 2 4
    1.087 3 4
    1.087 5 7
    1.087 6 7
    1.083 8 10
    1.083 9 10
CH3SCH2CH3 Ethane, (methylthio)- 1.086 1 2
    1.085 1 3
    1.085 1 4
    1.085 5 6
    1.085 5 7
    1.083 9 10
    1.083 9 11
    1.083 9 12
CH3CHCH2CH3 2-Butyl radical 1.087 1 2
    1.085 1 3
    1.092 1 4
    1.079 5 6
    1.094 7 8
    1.089 7 9
    1.087 10 11
    1.086 10 12
    1.086 10 13
CH2CH(CH3)2 Isobutyl radical 1.094 1 3
    1.077 2 4
    1.077 2 5
    1.087 6 8
    1.086 6 9
    1.086 6 10
    1.087 7 11
    1.086 7 12
    1.086 7 13
Al(CH3)3 trimethyl aluminum 1.087 2 5
    1.090 2 8
    1.090 2 9
    1.087 3 6
    1.090 3 10
    1.090 3 11
    1.087 4 7
    1.090 4 12
    1.090 4 13
CH3CH(NH2)CH3 2-Propanamine 1.094 1 3
    1.086 4 8
    1.086 4 10
    1.087 4 12
    1.086 5 9
    1.086 5 11
    1.087 5 13
N(CH3)3 Trimethylamine 1.096 2 5
    1.085 2 8
    1.085 2 9
    1.096 3 6
    1.085 3 10
    1.085 3 11
    1.096 4 7
    1.085 4 12
    1.085 4 13
NH2CH2CH2CH3 1-Propanamine 1.086 1 5
    1.087 1 6
    1.087 1 7
    1.089 2 8
    1.089 2 9
    1.088 3 10
    1.088 3 11
P(CH3)3 trimethylphosphine 1.086 2 5
    1.085 2 6
    1.085 2 7
    1.086 3 8
    1.085 3 9
    1.085 3 10
    1.086 4 11
    1.085 4 12
    1.085 4 13
CH3CH(CH3)CH3 Isobutane 1.089 1 2
    1.088 3 6
    1.087 3 9
    1.087 3 10
    1.088 4 7
    1.087 4 11
    1.087 4 12
    1.088 5 8
    1.087 5 13
    1.087 5 14
CH3CH2CH2CH3 Butane 1.089 1 5
    1.089 1 6
    1.089 2 7
    1.089 2 8
    1.086 3 9
    1.087 3 11
    4.717 3 12
    4.238 4 10
    1.087 4 13
    1.087 4 14
C3H7NH3+ n-propylamine, protonated 1.082 1 5
    1.085 1 6
    1.085 1 7
    1.088 2 8
    1.088 2 9
    1.082 3 10
    1.082 3 11
(CH3)3NH+ protonated trimethyl amine 1.081 3 6
    1.080 3 9
    1.080 3 10
    1.081 4 7
    1.080 4 11
    1.080 4 12
C2HF3 Trifluoroethylene 1.069 2 6
CHClCCl2 Trichloroethylene 1.070 1 3
C3H2N2 Malononitrile 1.083 1 4
    1.083 1 5
CH2N4 1H-Tetrazole 1.068 1 6
CHOCOOH oxo acetic acid 1.090 1 6
C3H2O2 Propiolic acid 1.056 3 6
CHOOCHO diformyl ether 1.090 2 6
PF3CH2 phosphorane, trifluoromethylene- 1.071 2 6
    1.071 2 7
CHCl2CHO dichloroacetaldehyde 1.075 1 3
    1.093 2 7
CH2ClCCCl 1,3-dichloropropyne 1.079 3 6
    1.079 3 7
CHCl2CCH 3,3-dichloropropyne 1.055 1 6
    1.075 3 7
C2H2N2O Furazan 1.069 4 6
    1.069 5 7
C3H3N2- imidizolyl anion 1.077 1 6
    1.076 4 7
    1.076 5 8
C3H3N2 imidazolyl radical 1.071 1 6
    1.073 4 7
    1.073 5 8
C3H3NO Isoxazole 1.067 1 6
    1.071 2 7
    1.070 3 8
C3H3NO Oxazole 1.067 2 6
    1.067 4 7
    1.065 5 8
CH3NO3 Methyl nitrate 1.079 5 6
    1.079 5 7
    1.079 5 8
C3H3NS Thiazole 1.073 2 6
    1.069 3 7
    1.072 5 8
CH3CF3 Ethane, 1,1,1-trifluoro- 1.082 1 3
    1.082 1 4
    1.082 1 5
CHF2CH2F Ethane, 1,1,2-trifluoro 1.083 1 6
    1.083 1 7
    1.083 2 8
CH3CCl3 Ethane, 1,1,1-trichloro- 1.082 1 3
    1.082 1 4
    1.082 1 5
CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1.084 2 6
    1.081 2 7
    1.081 2 8
SiCl3CH3 methyltrichlorosilane 1.085 2 6
    1.085 2 7
    1.085 2 8
CH2ClCHCl2 1,1,2-trichloroethane 1.078 1 4
    1.078 1 5
    1.075 2 8
CH3CBr3 1,1,1-tribromoethane 1.083 2 6
    1.083 2 7
    1.083 2 8
C5H4 pentatetraene 1.076 4 6
    1.076 4 7
    1.076 5 8
    1.076 5 9
C3H4N2 1H-Pyrazole 1.070 1 2
    1.068 3 4
    1.071 5 6
C3H4N2 1H-Imidazole 1.071 2 7
    1.068 3 8
    1.070 5 9
C3H4N2 4H-Imidazole 1.074 2 6
    1.087 4 7
    1.087 4 8
    1.076 5 9
C3H4N2 2H-Imidazole 1.084 1 6
    1.084 1 7
    1.073 4 8
    1.073 5 9
C4H4N- pyrrolide anion 1.080 2 6
    1.080 3 7
    1.077 4 8
    1.077 5 9
C4H4N pyrrolide radical 1.074 2 6
    1.074 3 7
    1.071 4 8
    1.071 5 9
C3H4O2 β–Propiolactone 1.081 4 5
    1.081 4 6
    1.081 7 8
    1.081 7 9
C3H4O2 Methyl glyoxal 1.094 1 6
    1.081 3 7
    1.085 3 8
    1.085 3 9
C3H4O2 2-Propenoic acid 1.074 5 6
    1.074 7 8
    1.075 7 9
HOCH2COOH Hydroxyacetic acid 1.087 1 6
    1.087 1 7
C4H4O Furan 1.068 2 6
    1.068 3 7
    1.069 4 8
    1.069 5 9
C2H4O3 trioxolane124 1.085 2 6
    1.081 2 8
    1.085 3 7
    1.081 3 9
C3H4O2 propanedial 1.091 1 6
    1.086 1 7
    1.093 2 8
    1.097 3 9
CH3COCCH 3-butyn-2-one 1.081 1 6
    1.086 1 7
    1.086 1 8
    1.055 5 9
C2H4O3 1,2,3-trioxolane 1.081 4 6
    1.084 4 8
    1.081 5 7
    1.084 5 9
C3H4O2 propenalol 1.072 1 7
    1.094 2 8
    1.077 3 9
HOCHCCHOH allenediol 1.076 2 6
    1.076 3 7
C4H4S Thiophene 1.070 2 6
    1.070 3 7
    1.073 4 8
    1.073 5 9
C4H4Se selenophene 1.070 2 6
    1.070 3 7
    1.075 4 8
    1.075 5 9
C5H5 cyclopentadienyl radical 1.071 1 6
    1.073 2 7
    1.072 3 8
    1.072 4 9
    1.073 5 10
C5H5- cylopentadienyl anion 1.079 1 6
    1.079 2 7
    1.079 3 8
    1.079 4 9
    1.079 5 10
C4H5N Pyrrole 1.070 3 7
    1.070 4 8
    1.070 5 9
    1.070 6 10
C4H5N (E)-2-Butenenitrile 1.084 1 4
    1.087 2 4
    1.087 3 4
    1.078 5 6
    1.075 7 8
C4H5N (Z)-2-Butenenitrile 1.074 3 4
    1.078 5 6
    1.082 7 8
    1.087 7 9
    1.087 7 10
C4H5N Cyclopropanecarbonitrile 1.074 1 9
    1.074 2 10
    1.074 3 10
    1.074 4 9
    1.074 5 6
H2NCH2COOH Glycine 1.086 4 7
    1.086 4 8
CH2CHCONH2 Acrylamide 1.077 1 6
    1.075 5 9
    1.075 5 10
CH3OCH2CN Methoxyacetonitrile 1.080 1 6
    1.086 1 7
    1.088 1 8
    1.081 3 9
    1.087 3 10
CH3SO2NH2 methanesulfonamide 1.082 1 6
    1.081 1 7
    1.081 1 8
C3H5ClO Oxirane, (chloromethyl)- 1.079 1 6
    1.080 1 7
    1.078 3 8
    1.078 4 9
    1.077 4 10
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.075 1 6
    1.072 1 7
    1.077 3 8
    1.075 4 9
    1.073 4 10
C5H6 1-Buten-3-yne, 2-methyl- 1.083 1 2
    1.086 1 3
    1.086 1 4
    1.054 5 6
    1.074 9 10
    1.075 9 11
C5H6 1,3-Cyclopentadiene 1.089 1 9
    1.089 2 9
    1.073 3 7
    1.073 4 8
    1.074 5 10
    1.074 6 11
C5H6 3-Penten-1-yne, (Z)- 1.054 1 2
    1.076 4 5
    1.078 6 7
    1.082 8 11
    1.087 9 11
    1.087 10 11
C5H6 3-Penten-1-yne, (E)- 1.087 1 2
    1.087 1 3
    1.084 1 4
    1.078 5 6
    1.077 7 8
    1.054 10 11
C5H6 Bicyclo[2.1.0]pent-2-ene 1.074 1 6
    1.074 2 7
    1.073 3 8
    1.073 4 9
    1.077 5 10
    1.080 5 11
C5H6 Cyclopropylacetylene 1.075 1 3
    1.075 4 8
    1.074 4 9
    1.075 5 10
    1.074 5 11
    1.054 6 7
C5H6 Propellane 1.076 1 6
    1.076 1 7
    1.076 3 8
    1.076 3 9
    1.076 4 10
    1.076 4 11
C3H6N2 3-Aminopropionitrile 1.084 4 6
    1.084 5 6
    1.085 7 9
    1.085 8 9
C4H6N+ pyrrole, protonated 1.069 2 8
    1.069 3 9
    1.071 4 10
    1.071 5 11
C4H6N+ pyrrole, beta-protonated 1.074 2 7
    1.069 3 8
    1.089 4 9
    1.089 4 11
    1.070 5 10
C4H6N+ pyrrole, alpha-protonated 1.085 2 7
    1.085 2 11
    1.075 3 8
    1.073 4 9
    1.070 5 10
CH3CH2COOH Propanoic Acid 1.087 2 6
    1.087 2 7
    1.085 3 8
    1.084 3 9
    1.084 3 10
CH3COOCH3 methyl acetate 1.080 1 6
    1.084 1 7
    1.084 1 8
    1.080 5 9
    1.082 5 10
    1.082 5 11
CH2CHOCHCH2 Vinyl ether 1.074 2 6
    1.076 3 7
    1.073 4 8
    1.073 4 9
    1.073 5 10
    1.074 5 11
HCOOC2H5 Ethyl formate 1.085 1 6
    1.085 1 7
    1.085 1 8
    1.083 2 9
    1.083 2 10
    1.089 4 11
C2H6N2O Urea, methyl- 1.087 1 2
    1.082 1 3
    1.087 1 4
C3H6O2 1,3-Dioxolane 2.200 1 6
    2.029 1 7
    2.817 2 8
    2.692 2 11
    3.121 3 9
    2.748 3 10
C4H6O Cyclobutanone 1.085 3 8
    1.083 3 10
    1.085 4 9
    1.083 4 11
    1.083 5 6
    1.082 5 7
C4H6O Furan, 2,3-dihydro- 1.070 1 2
    1.072 3 4
    1.087 6 8
    1.086 7 8
    1.082 9 11
    1.084 10 11
C4H6O Furan, 2,5-dihydro- 1.089 2 6
    1.089 2 7
    1.073 3 10
    1.073 4 11
    1.089 5 8
    1.089 5 9
CHOCHCHCH3 2-Butenal 1.083 1 9
    1.087 1 10
    1.087 1 11
    1.080 2 8
    1.077 3 7
    1.099 4 6
C4H6O cis-2-butenal 1.098 1 6
    1.077 2 7
    1.078 3 8
    1.084 4 9
    1.087 4 10
    1.087 4 11
C2H6O2S Dimethyl sulfone 1.082 4 6
    1.082 4 8
    1.082 4 9
    1.082 5 7
    1.082 5 10
    1.082 5 11
CH2CHSCHCH2 Divinyl sulfide 1.076 2 6
    1.076 3 7
    1.076 4 8
    1.075 4 9
    1.074 5 10
    1.075 5 11
C4H6S Thiophene, 2,3-dihydro- 1.083 1 2
    1.081 1 3
    1.086 4 5
    1.089 4 6
    1.073 7 8
    1.075 9 10
C4H6S Thiophene, 2,5-dihydro- 1.084 2 6
    1.084 2 7
    1.084 3 8
    1.084 3 9
    1.076 4 10
    1.076 5 11
CH3SSSCH3 dimethyl trisulfide 1.084 4 6
    1.081 4 8
    1.081 4 9
    1.084 5 7
    1.081 5 10
    1.081 5 11
CH2FCH2CH2F 1,3-difluoropropane 1.087 1 6
    1.087 1 7
    1.083 2 8
    1.084 2 9
    1.083 3 10
    1.084 3 11
CH2ClCHClCH3 Propane, 1,2-dichloro- 1.077 1 3
    1.079 1 4
    1.079 5 6
    1.084 8 9
    1.085 8 10
    1.083 8 11
CH3CCl2CH3 Propane, 2,2-dichloro- 1.081 4 6
    1.084 4 8
    1.084 4 9
    1.081 5 7
    1.084 5 10
    1.084 5 11
C5H7 cyclopentenyl radical 1.076 1 6
    1.073 2 7
    1.073 3 8
    1.088 4 9
    1.088 4 10
    1.088 5 11
    1.088 5 12
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.086 3 6
    1.085 4 7
    1.084 4 8
    1.085 4 9
    1.085 5 10
    1.084 5 11
    1.085 5 12
CH3CH2CH2CN Butanenitrile 1.085 3 6
    1.085 3 7
    1.086 4 8
    1.086 4 9
    1.085 5 10
    1.087 5 11
    1.087 5 12
C3H7NO dimethylformamide 1.094 1 6
    1.078 4 7
    1.087 4 8
    1.087 4 9
    1.083 5 10
    1.087 5 11
    1.087 5 12
C3H7NO Propanamide 1.089 6 8
    1.088 7 8
    1.085 9 12
    1.084 10 12
    1.083 11 12
CH2CHCHClCH3 1-Butene, 3-chloro- 1.075 1 4
    1.077 3 4
    1.080 5 6
    1.084 7 10
    1.083 8 10
    1.086 9 10
    1.078 2 11
CH2ClCHCHCH3 2-Butene, 1-chloro- 1.080 1 6
    1.079 1 7
    1.078 2 8
    1.080 3 9
    1.084 4 10
    1.087 4 11
    1.087 4 12
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1.076 1 4
    1.077 3 4
    1.087 5 6
    1.080 7 9
    1.080 8 9
    1.087 6 11
    1.077 2 10
CH2CClCH2CH3 1-Butene, 2-chloro- 1.085 1 2
    1.085 1 3
    1.085 1 4
    1.087 5 6
    1.087 5 7
    1.073 8 9
    1.073 8 12
CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1.084 1 4
    1.081 3 10
    1.087 3 11
    1.087 3 12
    1.085 4 5
    1.085 4 6
    1.079 8 9
CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1.076 6 7
    1.085 8 10
    1.085 9 10
    1.081 10 12
    1.081 1 2
    1.087 1 3
    1.087 1 4
CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1.085 1 2
    1.086 1 3
    1.086 1 4
    1.089 5 6
    1.089 5 7
    1.070 8 10
    1.077 11 12
CHClCHCH2CH3 (E)-1-Chloro-1-butene 1.078 1 2
    1.072 3 5
    1.086 6 8
    1.088 7 8
    1.085 9 12
    1.086 10 12
    1.085 11 12
C5H8 1,3-Butadiene, 2-methyl- 1.076 1 6
    1.075 1 7
    1.078 3 8
    1.075 4 9
    1.075 4 10
    1.083 5 11
    1.087 5 12
    1.087 5 13
C5H8 Cyclopentene 1.085 1 6
    1.084 1 7
    1.089 2 8
    1.086 2 13
    1.089 3 9
    1.086 3 12
    1.076 4 10
    1.076 5 11
C5H8 Bicyclo[1.1.1]pentane 1.082 1 6
    1.085 2 8
    1.085 2 9
    1.085 3 10
    1.085 3 11
    1.085 4 12
    1.085 4 13
    1.082 5 7
C5H8 1,4-Pentadiene 1.088 1 6
    1.088 1 7
    1.079 2 8
    1.079 3 9
    1.076 4 10
    1.077 4 12
    1.076 5 11
    1.077 5 13
C5H8 1,2-Pentadiene 1.089 1 6
    1.089 1 7
    1.085 2 8
    1.086 2 9
    1.085 2 10
    1.079 3 11
    1.076 5 12
    1.076 5 13
C5H8 2,3-Pentadiene 1.079 2 6
    1.079 3 7
    1.087 4 8
    1.087 4 9
    1.083 4 10
    1.087 5 11
    1.087 5 12
    1.083 5 13
C5H8 1,2-Butadiene, 3-methyl- 1.077 1 3
    1.077 1 4
    1.083 6 8
    1.088 6 10
    1.088 6 11
    1.083 7 9
    1.088 7 12
    1.088 7 13
C5H8 1-pentyne 1.054 1 6
    1.087 3 7
    1.087 3 8
    1.086 4 9
    1.086 4 10
    1.085 5 11
    1.087 5 12
    1.087 5 13
C5H8 Ethenylcyclopropane 1.076 1 6
    1.080 2 7
    1.075 3 8
    1.077 3 9
    1.075 4 10
    1.076 4 11
    1.075 5 12
    1.076 5 13
C5H8 Cyclobutane, methylene- 1.084 1 6
    1.086 1 8
    1.084 2 7
    1.086 2 9
    1.083 4 12
    1.084 4 13
    1.077 5 10
    1.077 5 11
C5H8 1,3-Pentadiene, (Z)- 1.077 1 6
    1.075 1 7
    1.076 2 8
    1.078 3 9
    1.079 4 10
    1.082 5 11
    1.088 5 12
    1.088 5 13
C5H8 1,3-Pentadiene, (E)- 1.077 1 6
    1.075 1 7
    1.079 2 8
    1.079 3 9
    1.080 4 10
    1.085 5 11
    1.088 5 12
    1.088 5 13
C5H8 Spiropentane 1.076 2 6
    1.076 2 7
    1.076 3 8
    1.076 3 9
    1.076 4 10
    1.076 4 11
    1.076 5 12
    1.076 5 13
C5H8 Bicyclo[2.1.0]pentane 1.074 1 6
    1.074 2 7
    1.086 3 8
    1.083 3 10
    1.086 4 9
    1.083 4 11
    1.079 5 12
    1.076 5 13
C3H8O2 Propylene glycol 1.084 5 6
    1.089 5 7
    1.095 8 9
    1.086 10 11
    1.086 10 12
    1.084 10 13
CHOCH(CH3)CH3 Propanal, 2-methyl- 1.086 1 8
    1.086 2 7
    1.087 3 7
    1.087 4 8
    1.085 5 8
    1.085 6 7
    1.085 9 10
    1.102 11 12
CH3COCH2CH3 2-Butanone 1.081 1 6
    1.086 1 7
    1.086 1 8
    1.089 3 12
    1.089 3 13
    1.085 4 9
    1.084 4 10
    1.084 4 11
C3H8O2 Methane, dimethoxy- 1.087 1 2
    1.087 1 3
    1.082 6 8
    1.085 6 10
    1.089 6 11
    1.082 7 9
    1.085 7 12
    1.089 7 13
C2H3OC2H5 Ethene, ethoxy- 1.074 1 2
    1.073 1 3
    1.079 4 5
    1.089 7 8
    1.089 7 9
    1.084 10 11
    1.085 10 12
    1.086 10 13
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 1.088 1 2
    1.082 1 3
    1.086 1 4
    1.086 6 7
    1.087 6 8
    1.082 6 9
    1.073 11 12
    1.074 11 13
CHOCH2CH2CH3 Butanal 1.085 1 2
    1.087 1 3
    1.087 1 4
    1.086 5 6
    1.086 5 7
    1.091 8 9
    1.091 8 10
    1.100 11 12
C3H8O2 1,3-Propanediol 1.087 1 4
    1.088 1 5
    1.089 2 10
    1.090 2 11
    1.092 3 12
    1.085 3 13
C4H8O Cyclobutanol 1.084 1 6
    1.083 2 7
    1.087 2 8
    1.083 3 9
    1.087 3 10
    1.084 4 11
    1.082 4 12
C3H8O2 Hydroperoxide, 1-methylethyl 1.086 4 5
    1.084 4 6
    1.085 4 7
    1.087 8 9
    1.086 8 10
    1.084 8 11
    1.086 12 13
C3H8S2 1,3-Propanedithiol 1.086 1 4
    1.086 1 5
    1.083 2 10
    1.083 2 11
    1.083 3 12
    1.083 3 13
C4H9N Pyrrolidine 1.094 3 7
    1.085 3 9
    1.094 4 8
    1.085 4 10
    1.084 5 11
    1.084 5 13
    1.084 6 12
    1.084 6 14
C4H9N Cyclobutylamine 1.084 4 5
    1.085 4 6
    1.084 7 8
    1.085 7 9
    1.090 10 11
    1.084 12 13
    1.082 12 14
CH3CHClCH2CH3 Butane, 2-chloro- 1.085 1 2
    1.083 1 3
    1.087 1 4
    1.082 5 6
    1.089 8 9
    1.086 8 10
    1.087 11 12
    1.083 11 13
    1.085 11 14
CH2ClCH2CH2CH3 Butane, 1-chloro- 1.080 1 2
    1.080 1 3
    1.086 4 5
    1.086 4 6
    1.088 7 8
    1.088 7 9
    1.086 10 11
    1.086 10 12
    1.086 10 13
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1.087 3 6
    1.084 3 9
    1.084 3 10
    1.087 4 7
    1.084 4 11
    1.084 4 12
    1.087 5 8
    1.084 5 13
    1.084 5 14
CH2CHCH2CH2CH3 1-pentene 1.076 1 6
    1.077 1 7
    1.080 2 8
    1.087 3 9
    1.090 3 10
    1.088 4 11
    1.087 4 12
    1.086 5 13
    1.087 5 14
    1.087 5 15
C5H10 Cyclopentane 1.085 1 12
    1.089 1 13
    1.086 2 6
    1.085 2 7
    1.085 3 8
    1.085 3 9
    1.087 4 10
    1.085 4 11
    1.088 5 14
    1.085 5 15
C5H10 2-Butene, 2-methyl- 1.081 1 2
    1.088 1 3
    1.088 1 4
    1.088 5 6
    1.088 5 7
    1.082 5 8
    1.080 9 10
    1.084 12 13
    1.088 12 14
    1.088 12 15
C5H10 1-Butene, 2-methyl- 1.087 1 2
    1.084 1 3
    1.088 1 4
    1.085 5 6
    1.086 5 7
    1.086 5 8
    1.085 9 10
    1.089 9 11
    1.076 13 14
    1.076 13 15
C5H10 2-Pentene, (Z)- 1.087 1 2
    1.086 1 3
    1.086 1 4
    1.084 5 6
    1.089 5 7
    1.088 8 9
    1.082 8 10
    1.088 8 11
    1.080 12 13
    1.080 14 15
C5H10 2-Pentene, (E)- 1.078 1 2
    1.081 3 4
    1.088 5 8
    1.088 6 8
    1.085 7 8
    1.090 9 11
    1.090 10 11
    1.086 12 15
    1.086 13 15
    1.086 14 15
C5H10 Cyclopropane, 1,1-dimethyl- 1.076 2 6
    1.076 2 7
    1.076 3 8
    1.076 3 9
    1.087 4 10
    1.087 4 13
    1.086 4 14
    1.087 5 11
    1.087 5 12
    1.086 5 15
C3H10N2 1,2-Diaminopropane 1.087 7 8
    1.086 7 9
    1.086 10 11
    1.086 10 12
    1.087 10 13
    1.096 14 15
C4H10O Ethoxy ethane 1.092 2 6
    1.092 2 7
    1.092 3 8
    1.092 3 9
    1.086 4 10
    1.085 4 12
    1.085 4 13
    1.086 5 11
    1.085 5 14
    1.085 5 15
C4H10O 1-Butanol 1.091 1 6
    1.091 1 7
    1.088 2 8
    1.088 2 9
    1.089 3 10
    1.089 3 11
    1.086 4 12
    1.087 4 13
    1.087 4 14
C4H10O Ethanol, 1,1-dimethyl- 1.088 2 5
    1.085 3 5
    1.086 4 5
    1.085 6 9
    1.085 7 9
    1.086 8 9
    1.085 10 13
    1.088 11 13
    1.086 12 13
C4H10O 1-Propanol, 2-methyl- 1.088 1 6
    1.085 2 13
    1.091 2 14
    1.086 3 7
    1.086 3 8
    1.088 3 9
    1.086 4 10
    1.089 4 11
    1.086 4 12
C4H10O Methyl propyl ether 1.083 1 6
    1.090 1 7
    1.090 1 8
    1.093 3 9
    1.093 3 10
    1.086 4 11
    1.086 4 12
    1.087 5 13
    1.087 5 14
    1.085 5 15
C4H10O Propane, 2-methoxy- 1.088 1 2
    1.083 1 3
    1.088 1 4
    1.086 6 7
    1.085 6 8
    1.086 6 9
    1.086 10 11
    1.086 10 12
    1.085 10 13
    1.085 14 15
C4H10O 2-Butanol, (.+/-.)- 1.089 3 4
    1.086 3 5
    1.085 3 15
    1.087 6 7
    1.088 8 9
    1.091 8 10
    1.087 11 12
    1.084 11 13
    1.086 11 14
C(CH3)3SH 2-Propanethiol, 2-methyl- 1.086 3 7
    1.085 3 8
    1.085 3 9
    1.088 4 10
    1.084 4 12
    1.086 4 13
    1.088 5 11
    1.084 5 14
    1.086 5 15
C4H9SH 1-Butanethiol 1.083 2 7
    1.083 2 8
    1.088 3 9
    1.088 3 10
    1.088 4 11
    1.088 4 12
    1.085 5 13
    1.087 5 14
    1.087 5 15
C2H5SC2H5 Diethyl sulfide 1.085 2 6
    1.085 2 7
    1.085 3 8
    1.085 3 9
    1.086 4 10
    1.085 4 12
    1.085 4 13
    1.086 5 11
    1.085 5 14
    1.085 5 15
CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1.084 1 2
    1.088 1 3
    1.086 1 4
    1.086 7 8
    1.086 7 9
    1.088 7 10
    1.082 11 12
    1.084 11 13
    1.088 14 15
CH3CH(SH)CH2CH3 2-Butanethiol 1.087 3 4
    1.087 3 5
    1.083 3 15
    1.086 6 7
    1.089 8 9
    1.088 8 10
    1.087 11 12
    1.083 11 13
    1.086 11 14
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1.083 1 6
    1.082 1 7
    1.083 1 8
    1.086 3 9
    1.084 4 10
    1.085 4 12
    1.088 4 13
    1.084 5 11
    1.086 5 14
    1.086 5 15
C5H11 2-Methylbut-2-yl radical 1.085 1 2
    1.086 1 3
    1.093 1 4
    1.085 5 6
    1.086 5 7
    1.086 5 8
    1.088 9 10
    1.095 9 11
    1.086 13 14
    1.093 13 15
    1.086 13 16
C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1.094 4 5
    1.087 4 6
    1.088 7 8
    1.087 7 9
    1.086 7 10
    1.086 11 12
    1.085 11 13
    1.089 11 14
    1.088 15 16
C(NH2)H2CH2CH2CH3 1-Butanamine 1.087 2 8
    1.087 2 9
    1.090 3 10
    1.090 3 11
    1.089 4 12
    1.089 4 13
    1.086 5 14
    1.087 5 15
    1.087 5 16
NH(C2H5)2 diethylamine 1.095 2 7
    1.087 2 8
    1.095 3 9
    1.087 3 10
    1.086 4 11
    1.088 4 12
    1.085 4 13
    1.086 5 14
    1.088 5 15
    1.085 5 16
CH3C(NH2)HCH2CH3 2-Butanamine 1.086 4 5
    1.087 4 6
    1.086 4 7
    1.095 8 9
    1.087 10 11
    1.088 10 12
    1.086 13 14
    1.086 13 15
    1.088 13 16
C5H12 Butane, 2-methyl- 1.086 1 4
    1.087 2 4
    1.085 3 4
    1.088 5 7
    1.090 6 7
    1.090 8 9
    1.085 10 13
    1.086 11 13
    1.088 12 13
    1.086 14 17
    1.086 15 17
    1.088 16 17
C5H12 Pentane 1.090 1 6
    1.090 1 7
    1.089 2 8
    1.089 2 9
    1.089 3 10
    1.089 3 11
    1.086 4 12
    1.087 4 14
    1.087 4 15
    1.086 5 13
    1.087 5 16
    1.087 5 17
C5H12 Propane, 2,2-dimethyl- 1.086 2 6
    1.086 2 7
    1.086 2 8
    1.086 3 9
    1.086 3 10
    1.086 3 11
    1.086 4 12
    1.086 4 13
    1.086 4 14
    1.086 5 15
    1.086 5 16
    1.086 5 17
Si(CH3)4 tetramethylsilane 1.087 2 6
    1.087 2 7
    1.087 2 8
    1.087 3 9
    1.087 3 10
    1.087 3 11
    1.087 4 12
    1.087 4 13
    1.087 4 14
    1.087 5 15
    1.087 5 16
    1.087 5 17
NC4H12+ tetramethyl ammonium cation 1.080 2 6
    1.080 2 7
    1.080 2 8
    1.080 3 9
    1.080 3 10
    1.080 3 11
    1.080 4 12
    1.080 4 13
    1.080 4 14
    1.080 5 15
    1.080 5 16
    1.080 5 17
CF3CHO trifluoroacetaldehyde 1.093 2 7
CCl3CHO trichloroacetaldehyde 1.092 2 7
C6H2 hexatriyne 1.055 5 7
    1.055 6 8
C2H2N4 sym-tetrazine 1.072 1 7
    1.072 2 8
C4H2N2 Fumaronitrile 1.074 1 7
    1.074 2 8
C3H2O3 vinylene carbonate 1.065 5 7
    1.065 6 8
CHF2CHF2 1,1,2,2-tetrafluoroethane 1.082 1 3
    1.082 2 4
CF3CH2F 1,1,1,2-tetrafluoroethane 1.082 2 7
    1.082 2 8
CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1.079 1 4
    1.079 1 5
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1.078 1 3
    1.078 2 4
CH2ClCCl3 1,1,1,2-tetrachloroethane 1.078 2 7
    1.078 2 8
CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1.078 1 3
    1.078 2 4
CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1.078 1 3
    1.078 2 4
C3H3N3 1,3,5-Triazine 1.076 1 7
    1.076 2 8
    1.076 3 9
C4H3ClO Furan, 2-chloro 1.068 2 7
    1.069 3 8
    1.067 4 9
C6H4 Benzyne 1.073 3 7
    1.073 4 8
    1.077 5 9
    1.077 6 10
C6H4 (Z)-Hexa-1,5-diyne-3-ene 1.075 1 5
    1.075 2 6
    1.054 7 9
    1.054 8 10
C6H4 (E)-Hexa-1,5-diyne-3-ene 1.075 1 5
    1.075 2 6
    1.055 7 9
    1.055 8 10
C4H4N2 Succinonitrile 1.083 1 7
    1.083 1 8
    1.083 2 9
    1.083 2 10
C4H4N2 Pyridazine 1.074 1 5
    1.074 2 6
    1.075 3 7
    1.075 4 8
C4H4N2 1,3-Diazine 1.073 1 7
    1.076 2 8
    1.077 3 9
    1.077 4 10
C4H4N2 Pyrazine 1.076 3 7
    1.076 4 8
    1.076 5 9
    1.076 6 10
C2H4N4 1H-Tetrazole, 5-methyl- 1.085 3 4
    1.085 3 5
    1.081 3 6
C2H4N4 1H-Tetrazole, 1-methyl- 1.069 1 6
    1.081 7 8
    1.082 7 9
    1.082 7 10
C2H4N4 2H-Tetrazole, 2-methyl- 1.068 1 2
    1.081 7 10
    1.079 8 10
    1.081 9 10
C2H4CO3 Ethylene carbonate 1.082 5 7
    1.086 5 8
    1.082 6 9
    1.086 6 10
C4H4O2 2-Oxetanone, 4-methylene- 1.073 1 2
    1.073 1 3
    1.082 7 8
    1.082 7 9
C2H4O4 Formic acid dimer 1.086 1 7
    1.086 2 8
C3H4S3 1,3-Dithiolane-2-thione 1.083 1 10
    1.083 2 8
    1.082 7 8
    1.082 9 10
C3H4O2S 2H-Thiete-1,1-dioxide 1.070 4 5
    1.073 6 7
    1.082 8 9
    1.082 8 10
C6H5- phenyl anion 1.088 2 7
    1.088 3 8
    1.084 4 9
    1.084 5 10
    1.080 6 11
C6H5 phenyl 1.075 2 7
    1.075 3 8
    1.075 4 9
    1.075 5 10
    1.075 6 11
C5H5N Pyridine 1.076 2 7
    1.077 3 8
    1.077 4 9
    1.074 5 10
    1.074 6 11
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1.077 1 3
    1.080 2 3
    1.077 4 6
    1.080 5 6
    1.068 8 9
C2H5NO3 Nitric acid, ethyl ester 1.080 5 7
    1.080 5 8
    1.085 6 9
    1.084 6 10
    1.084 6 11
C4H5NO Isoxazole, 5-methyl- 1.085 1 2
    1.082 1 3
    1.085 1 4
    1.072 8 9
    1.068 10 11
C4H5NO 3-Methylisoxazole 1.085 1 2
    1.082 1 3
    1.085 1 4
    1.070 5 11
    1.068 9 10
C4H5NS 4-Methylthiazole 1.073 1 3
    1.085 4 7
    1.084 5 7
    1.085 6 7
    1.069 10 11
C3H5Cl3 Propane, 1,2,3-trichloro- 1.078 1 7
    1.077 2 9
    1.080 2 11
    1.077 3 8
    1.080 3 10
C3H5ClO2 Carbonochloridic acid, ethyl ester 1.082 2 4
    1.082 3 4
    1.084 5 8
    1.085 6 8
    1.084 7 8
C6H6 Benzene 1.076 1 7
    1.076 2 8
    1.076 3 9
    1.076 4 10
    1.076 5 11
    1.076 6 12
C6H6 Prismane 1.073 1 7
    1.073 2 8
    1.073 3 9
    1.073 4 10
    1.073 5 11
    1.073 6 12
C6H6 Benzvalene 1.071 1 7
    1.071 2 8
    1.075 3 9
    1.075 4 10
    1.072 5 11
    1.072 6 12
C6H6 Hexa-1,5-diene-3-yne 1.077 3 7
    1.077 4 8
    1.075 5 9
    1.075 5 10
    1.075 6 11
    1.075 6 12
C6H6 2,4-Hexadiyne 1.085 5 7
    1.085 5 8
    1.085 5 9
    1.085 6 10
    1.085 6 11
    1.085 6 12
C6H6 Trimethylenecycopropane 1.075 4 7
    1.075 4 8
    1.075 5 9
    1.075 5 10
    1.075 6 11
    1.075 6 12
C6H6 Dewar Benzene 1.525 2 7
    1.525 2 8
    1.321 5 8
    1.075 5 9
    1.321 6 7
    1.075 6 10
C6H6 1,2,4,5-Hexatetraene 1.077 1 7
    1.077 2 8
    1.077 5 9
    1.077 5 10
    1.077 6 11
    1.077 6 12
C4H6N2 1H-Imidazole, 2-methyl- 1.086 1 2
    1.081 1 3
    1.086 1 4
    1.070 9 10
    1.068 11 12
C5H6N+ Pyridinium 1.073 2 8
    1.073 3 9
    1.072 4 10
    1.072 5 11
    1.075 6 12
C4H6O2 2-Propenoic acid, methyl ester 1.080 1 4
    1.082 2 4
    1.082 3 4
    1.074 8 9
    1.075 10 12
    1.075 11 12
C4H6O2 γ–Butyrolactone 1.081 2 7
    1.086 2 8
    1.085 3 9
    1.082 3 10
    1.081 4 11
    1.085 4 12
C4H6O2 Crotonic Acid 1.075 2 7
    1.077 3 8
    1.084 4 9
    1.087 4 10
    1.087 4 11
C3H6O3 1,3,5-Trioxane 1.079 1 7
    1.094 1 8
    1.079 2 9
    1.094 2 10
    1.079 3 11
    1.094 3 12
C4H6O2 2,3-Butanedione 1.081 3 7
    1.085 3 9
    1.085 3 10
    1.081 4 8
    1.085 4 11
    1.085 4 12
C5H6O 2-methylfuran 1.068 3 7
    1.070 4 8
    1.070 5 9
    1.083 6 10
    1.086 6 11
    1.086 6 12
C5H6O Pentadienal 1.098 1 7
    1.076 3 8
    1.079 4 9
    1.077 5 10
    1.077 6 11
    1.075 6 12
C5H6O 3-Methylfuran 1.069 2 7
    1.069 3 8
    1.070 5 9
    1.085 6 10
    1.086 6 11
    1.086 6 12
C2H6N2O2 Dimethylnitroamine 1.086 3 6
    1.081 4 6
    1.078 5 6
    1.086 7 10
    1.078 8 10
    1.081 9 10
C2H6N2O2 (E)-Azodioxymethane 1.076 5 7
    1.080 5 8
    1.080 5 9
    1.076 6 10
    1.080 6 11
    1.080 6 12
C3H6S3 1,3,5-Trithiane 1.083 1 7
    1.081 1 10
    1.083 2 8
    1.081 2 11
    1.083 3 9
    1.081 3 12
C5H6S Thiophene, 2-methyl- 1.074 1 2
    1.074 3 4
    1.070 6 7
    1.084 9 12
    1.086 10 12
    1.086 11 12
C2H6O3S Sulfurous acid, dimethyl ester 1.080 5 7
    1.082 5 9
    1.086 5 10
    1.080 6 8
    1.080 6 11
    1.081 6 12
C5H6S Thiophene, 3-methyl- 1.075 1 2
    1.070 5 6
    1.084 8 11
    1.087 9 11
    1.087 10 11
    1.071 4 12
C4H6OS Dihydro-3-(2H)-thiophenone 1.083 2 3
    1.087 2 4
    1.083 5 6
    1.081 5 7
    1.081 8 10
    1.084 8 12
C4H6OS Dihydro-2-(3H)-thiophenone 1.082 1 2
    1.088 1 3
    1.084 4 5
    1.085 4 6
    1.083 7 8
    1.081 7 9
C4H6OS Vinyl sulfoxide 1.076 3 7
    1.076 4 8
    1.075 5 9
    1.074 5 11
    1.075 6 10
    1.074 6 12
C3H6S3 Carbonotrithioic acid, dimethyl ester 1.079 5 7
    1.083 5 9
    1.079 5 10
    1.079 6 8
    1.079 6 11
    1.083 6 12
C6H7+ benzene, protonated 1.094 1 7
    1.094 1 8
    1.076 2 9
    1.076 3 10
    1.073 4 11
    1.073 5 12
    1.077 6 13
C5H7N 1H-Pyrrole, 1-methyl- 1.083 1 2
    1.083 1 3
    1.086 1 4
    1.071 5 6
    1.071 7 8
    1.070 9 10
    1.070 11 12
C5H7N Cyclobutanecarbonitrile 1.083 3 7
    1.084 4 8
    1.082 4 9
    1.083 5 10
    1.082 5 11
    1.083 6 12
    1.082 6 13
C5H7N (E)-3-Pentenenitrile 1.087 1 4
    1.087 2 4
    1.084 3 4
    1.080 5 6
    1.078 7 8
    1.083 9 12
    1.086 9 13
C5H7N (Z)-2-Pentenenitrile 1.074 3 4
    1.079 5 6
    1.084 7 8
    1.088 7 9
    1.085 10 11
    1.086 10 12
    1.085 10 13
C5H7N (E)-2-Pentenenitrile 1.073 3 4
    1.078 5 6
    1.089 7 9
    1.089 8 9
    1.085 10 13
    1.086 11 13
    1.086 12 13
NH2COOC2H5 Urethane 1.084 1 2
    1.085 1 3
    1.084 1 4
    1.085 5 6
    1.088 5 7
CH3CH(NH2)COOH Alanine 1.081 2 9
    1.087 2 10
    1.086 2 12
    1.088 3 11
C4H7NO Methacrylamide 1.360 1 11
    1.084 4 7
    1.505 4 13
NH2CH2CH2COOH β–alanine 1.088 2 9
    1.086 2 10
    1.082 3 11
    1.089 3 12
CH3NHCH2COOH Sarcosine 1.091 2 9
    1.084 2 10
    1.085 2 12
    1.087 3 8
    1.087 3 11
CH3CH(CH3)ONO Isopropyl nitrite 1.084 1 2
    1.086 3 6
    1.085 4 6
    1.085 5 6
    1.085 7 10
    1.084 8 10
    1.085 9 10
C3H7ONO Propyl nitrite 1.085 1 7
    1.087 1 8
    1.083 1 9
    1.086 2 10
    1.087 2 11
    1.084 3 12
    1.084 3 13
C4H7NO 2-Pyrrolidinone 1.087 3 8
    1.082 3 9
    1.083 4 10
    1.085 4 11
    1.089 5 12
    1.084 5 13
C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1.085 1 11
    1.085 1 12
    1.080 1 13
    1.083 2 7
    1.083 2 8
    1.085 3 9
    1.085 3 10
C4H7NO Ethoxyacetonitrile 1.085 1 7
    1.084 1 8
    1.084 1 9
    1.090 2 10
    1.090 2 11
    1.088 4 12
    1.088 4 13
C6H8 1,4-Cyclohexadiene 1.091 1 11
    1.091 1 13
    1.091 2 12
    1.091 2 14
    1.078 3 10
    1.078 4 9
    1.078 5 8
    1.078 6 7
C6H8 Bicyclo[3.1.0]hex-2-ene 1.075 1 7
    1.088 2 8
    1.088 2 9
    1.075 3 10
    1.076 4 11
    1.076 4 12
    1.075 5 13
    1.075 6 14
C6H8 (E)-hexa-1,3,5-triene 1.079 1 8
    1.079 2 7
    1.078 3 9
    1.078 4 10
    1.075 5 11
    1.077 5 14
    1.075 6 12
    1.077 6 13
C6H8 Bicyclo[2.1.1]hex-2-ene 1.072 1 7
    1.072 2 8
    1.081 3 9
    1.081 4 10
    1.083 5 11
    1.086 5 14
    1.083 6 12
    1.086 6 13
C6H8 3-Methylenecyclopentene 1.084 1 2
    1.084 1 3
    1.087 4 5
    1.087 4 6
    1.076 7 8
    1.076 7 9
    1.075 11 12
    1.075 13 14
C6H8 (Z)-hexa-1,3,5-triene 1.078 1 7
    1.078 2 8
    1.076 3 9
    1.076 4 10
    1.077 5 11
    1.075 5 13
    1.077 6 12
    1.075 6 14
C6H8 Bicyclo[2.2.0]hex-1(4)-ene 2.235 3 11
    3.622 3 12
    4.135 4 13
    4.135 4 14
    3.929 5 9
    2.235 5 10
    3.621 6 7
    3.929 6 8
C6H8 (Z)-hexa-2,3,4-triene 1.083 1 7
    1.087 2 7
    1.087 3 7
    1.083 4 8
    1.087 5 8
    1.087 6 8
    1.079 9 13
    1.079 10 14
C3H8O3 1,2,3-Propanetriol 1.088 1 3
    1.085 2 3
    1.085 4 5
    1.088 6 8
    1.088 7 8
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1.084 5 9
    1.080 5 11
    1.087 5 13
    1.084 6 10
    1.080 6 12
    1.087 6 14
C5H8O 2H-Pyran, 3,4-dihydro- 1.075 1 2
    1.075 3 4
    1.087 5 7
    1.089 6 7
    1.087 8 10
    1.086 9 10
    1.082 11 13
    1.089 12 13
C5H8O Cyclopentanone 1.088 3 7
    1.083 3 9
    1.088 4 8
    1.083 4 10
    1.083 5 11
    1.087 5 13
    1.083 6 12
    1.087 6 14
C4H8O2 1,4-Dioxane 1.091 1 7
    1.084 1 12
    1.091 2 8
    1.084 2 11
    1.091 3 10
    1.084 3 14
    1.091 4 9
    1.084 4 13
C4H8O2 Ethyl acetate 1.080 1 7
    1.084 1 8
    1.084 1 9
    1.083 5 10
    1.083 5 11
    1.085 6 12
    1.085 6 13
    1.085 6 14
C4H8O2 1,3-Dioxolane, 2-methyl- 1.085 1 2
    1.084 1 3
    1.084 1 4
    1.093 5 6
    1.082 9 10
    1.089 9 11
    1.085 12 13
    1.085 12 14
C4H8O2 1,3-Dioxane 1.080 1 7
    1.095 1 8
    1.082 4 9
    1.092 4 10
    1.082 5 11
    1.092 5 12
    1.086 6 13
    1.087 6 14
N(CH3)2CONH2 Urea, N,N-dimethyl- 1.087 7 10
    1.088 8 10
    1.077 9 10
    1.090 11 14
    1.083 12 14
    1.082 13 14
NH2CONHC2H5 Urea, ethyl- 1.086 1 2
    1.084 1 3
    1.085 1 4
    1.088 5 6
    1.088 5 7
C5H8O Methyl cyclopropyl ketone 1.081 3 7
    1.087 3 8
    1.087 3 9
    1.075 4 10
    1.074 5 11
    1.075 5 12
    1.074 6 13
    1.075 6 14
C4H8O2 Ethene, 1,1-dimethoxy- 1.069 1 3
    1.069 1 4
    1.081 7 9
    1.085 7 11
    1.085 7 12
    1.081 8 10
    1.085 8 13
    1.085 8 14
C5H8O Furan, 2,3-dihydro-5-methyl- 1.083 1 2
    1.085 1 3
    1.086 5 6
    1.088 5 7
    1.071 8 9
    1.086 10 11
    1.083 10 12
    1.086 10 13
C3H8O2S (Methylsulfonyl)ethane 1.082 1 2
    1.085 1 3
    1.085 1 4
    1.085 5 6
    1.084 5 7
    1.082 8 9
    1.083 8 10
    1.081 8 11
C4H8OS s-Ethyl thioacetate 1.084 4 7
    1.082 5 7
    1.084 6 7
    1.082 8 10
    1.082 9 10
    1.085 11 14
    1.085 12 14
    1.085 13 14
C4H8Cl2 1,4-Dichlorobutane 1.080 3 7
    1.080 3 8
    1.080 4 9
    1.080 4 10
    1.086 5 11
    1.086 5 14
    1.086 6 12
    1.086 6 13
C4H8Cl2 Butane, 1,2-dichloro- 1.084 9 12
    1.085 10 12
    1.087 11 12
    1.086 1 8
    1.077 2 4
    1.079 3 4
    1.080 5 7
    1.085 8 13
C4H8Cl2 Butane, 1,3-dichloro- 1.084 1 2
    1.083 1 3
    1.086 1 4
    1.082 5 6
    1.086 8 9
    1.084 8 10
    1.080 11 12
    1.077 11 13
C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1.083 3 7
    1.082 3 10
    1.085 3 11
    1.083 4 8
    1.082 4 9
    1.085 4 12
    1.080 5 14
    1.080 6 13
C4H8O2 Butanoic acid 1.083 2 7
    1.086 2 8
    1.087 3 9
    1.085 3 10
    1.085 4 11
    1.086 4 12
    1.087 4 13
C5H9N Pentanenitrile 1.086 1 8
    1.086 1 9
    1.088 2 10
    1.088 2 11
    1.085 3 7
    1.086 3 12
    1.086 3 13
    1.085 4 14
    1.085 4 15
C5H9N Propanenitrile, 2,2-dimethyl- 1.085 3 7
    1.084 3 10
    1.084 3 11
    1.085 4 8
    1.084 4 12
    1.084 4 13
    1.085 5 9
    1.084 5 14
    1.084 5 15
C5H9N 1,2,3,6-Tetrahydropyridine 1.078 1 2
    1.078 3 4
    1.088 5 7
    1.091 6 7
    1.087 8 10
    1.085 9 10
    1.087 11 13
    1.090 12 13
C5H9N Butanenitrile, 2-methyl- 1.085 3 4
    1.084 3 5
    1.083 3 6
    1.087 7 8
    1.085 7 9
    1.085 7 10
    1.087 11 12
    1.086 11 13
    1.087 14 15
C4H9NO Butanamide 1.087 1 2
    1.085 1 3
    1.087 1 4
    1.085 5 6
    1.085 5 7
    1.088 8 9
    1.089 8 10
C4H9NO Propanamide, 2-methyl- 1.086 1 2
    1.084 1 3
    1.086 1 4
    1.086 5 6
    1.084 5 7
    1.086 5 15
    1.088 8 9
C4H9ClO 1-Chloro-2-ethoxyethane 1.079 1 8
    1.079 1 9
    1.089 3 10
    1.089 3 11
    1.086 4 7
    1.085 4 12
    1.085 4 13
    1.091 5 14
    1.091 5 15
C6H10 1,5-Hexadiene 1.090 1 7
    1.086 1 8
    1.090 2 9
    1.086 2 10
    1.080 3 11
    1.080 4 12
    1.076 5 13
    1.077 5 14
    1.076 6 15
    1.077 6 16
C6H10 1-Hexyne 1.086 1 2
    1.087 1 3
    1.087 1 4
    1.089 5 6
    1.089 5 7
    1.087 8 9
    1.087 8 10
    1.087 11 12
    1.087 11 13
    1.054 14 15
C6H10 Cyclopentene, 1-methyl- 1.076 2 3
    1.088 4 7
    1.088 5 7
    1.084 6 7
    1.090 8 10
    1.087 9 10
    1.085 11 13
    1.084 12 13
    1.089 14 16
    1.087 15 16
C6H10 2-Hexyne 1.086 1 7
    1.087 1 9
    1.087 1 10
    1.085 2 8
    1.085 2 15
    1.085 2 16
    1.087 3 13
    1.087 3 14
    1.086 5 11
    1.086 5 12
C6H10 1-Butyne, 3,3-dimethyl- 1.086 3 8
    1.085 3 11
    1.085 3 12
    1.086 4 9
    1.085 4 13
    1.085 4 14
    1.086 5 10
    1.085 5 15
    1.085 5 16
    1.054 6 7
C6H10 3-Hexyne 1.086 3 7
    1.086 3 8
    1.086 4 9
    1.086 4 10
    1.086 5 11
    1.085 5 12
    1.085 5 13
    1.086 6 14
    1.085 6 15
    1.085 6 16
C6H10 Cyclopentene, 3-methyl- 1.076 1 2
    1.076 3 4
    1.089 5 7
    1.086 6 7
    1.085 8 10
    1.087 9 10
    1.091 11 12
    1.087 13 16
    1.087 14 16
    1.087 15 16
C6H10 Cyclopentene, 4-methyl- 1.076 1 2
    1.076 3 4
    1.090 5 7
    1.087 6 7
    1.087 8 10
    1.090 9 10
    1.087 11 12
    1.087 13 16
    1.087 14 16
    1.087 15 16
C6H10 2,4-Hexadiene, (E,Z)- 1.085 1 2
    1.088 1 3
    1.088 1 4
    1.082 5 6
    1.088 5 7
    1.088 5 8
    1.079 9 10
    1.079 11 12
    1.077 13 14
    1.080 15 16
C6H10 2,4-Hexadiene, (E,E)- 1.085 1 7
    1.088 1 9
    1.088 1 10
    1.085 2 8
    1.088 2 11
    1.088 2 12
    1.080 3 13
    1.080 4 14
    1.080 5 15
    1.080 6 16
C6H10 2,4-Hexadiene, (Z,Z)- 1.079 1 2
    1.076 3 4
    1.076 5 6
    1.079 7 8
    1.082 9 12
    1.088 10 12
    1.088 11 12
    1.082 13 16
    1.088 14 16
    1.088 15 16
C6H10 1,4-Hexadiene, (Z)- 1.088 1 2
    1.082 1 3
    1.087 1 4
    1.080 5 6
    1.079 7 8
    1.086 9 10
    1.090 9 11
    1.080 12 13
    1.076 14 15
    1.075 14 16
C6H10 1,4-Hexadiene, (E)- 1.088 1 2
    1.085 1 3
    1.088 1 4
    1.080 5 6
    1.080 7 8
    1.088 9 10
    1.090 9 11
    1.080 12 13
    1.076 14 15
    1.076 14 16
C6H10 1,3-Hexadiene, (Z)- 1.080 1 2
    1.079 3 4
    1.072 5 6
    1.075 7 9
    1.077 8 9
    1.090 10 12
    1.090 11 12
    1.086 13 16
    1.085 14 16
    1.085 15 16
C6H10 1,3-Hexadiene, (E)- 1.075 1 3
    1.077 2 3
    1.079 4 5
    1.077 6 7
    1.080 8 9
    1.090 10 12
    1.090 11 12
    1.085 13 16
    1.086 14 16
    1.086 15 16
C6H10 Bicyclo[3.1.0]hexane 1.085 1 9
    1.084 1 10
    1.076 2 7
    1.076 2 8
    1.086 3 11
    1.088 3 14
    1.086 4 12
    1.088 4 13
    1.076 5 15
    1.076 6 16
C5H10O 2-methylbutyraldehyde 1.101 1 7
    1.092 2 8
    1.088 3 9
    1.088 3 10
    1.085 4 11
    1.085 4 12
    1.087 4 13
    1.085 5 14
    1.083 5 15
    1.084 5 16
C5H10O 3-Pentanone 1.089 3 7
    1.089 3 8
    1.089 4 9
    1.089 4 10
    1.085 5 11
    1.084 5 12
    1.084 5 13
    1.085 6 14
    1.084 6 15
    1.084 6 16
C5H10O Cyclopentanol 1.084 1 3
    1.086 2 3
    1.084 4 6
    1.085 5 6
    1.086 7 9
    1.084 8 9
    1.087 10 12
    1.088 11 12
    1.092 13 14
C5H10O 2-Pentanone 1.086 1 7
    1.087 1 8
    1.087 1 9
    1.085 2 10
    1.085 2 11
    1.090 3 12
    1.090 3 13
    1.082 5 14
    1.086 5 15
    1.086 5 16
C4H10O2 1,3-Butanediol 1.086 5 6
    1.088 5 7
    1.086 5 8
    1.092 9 10
    1.087 11 12
    1.087 11 13
    1.091 14 15
    1.086 14 16
C5H10O Pentanal 1.100 1 7
    1.091 2 8
    1.091 2 9
    1.086 3 10
    1.086 3 11
    1.089 4 12
    1.089 4 13
    1.086 5 14
    1.087 5 15
    1.087 5 16
C4H10O2 1,4-Butanediol 1.090 3 15
    1.090 3 16
    1.090 4 13
    1.090 4 14
    1.088 5 9
    1.088 5 10
    1.088 6 11
    1.088 6 12
C4H10O2 Ethane, 1,2-dimethoxy- 1.083 3 8
    1.090 3 9
    1.090 3 10
    1.083 4 7
    1.090 4 11
    1.090 4 12
    1.090 5 13
    1.090 5 14
    1.090 6 15
    1.090 6 16
C5H10O 2H-Pyran, tetrahydro- 1.090 2 3
    1.086 2 4
    1.087 5 9
    1.088 5 11
    1.087 6 10
    1.088 6 12
    1.093 7 13
    1.084 7 15
    1.093 8 14
    1.084 8 16
C4H10O2 1,1-Dimethoxyethane 1.089 3 7
    1.082 3 9
    1.089 3 11
    1.089 4 8
    1.082 4 10
    1.089 4 12
    1.094 5 13
    1.084 6 14
    1.085 6 15
    1.085 6 16
C5H10O 2-Butanone, 3-methyl- 1.086 3 6
    1.081 4 6
    1.085 5 6
    1.085 7 8
    1.086 9 16
    1.085 10 15
    1.086 11 16
    1.087 12 15
    1.085 13 15
    1.085 14 16
C5H10O Oxetane, 3,3-dimethyl- 1.087 1 2
    1.087 1 3
    1.086 1 4
    1.086 5 6
    1.087 5 7
    1.087 5 8
    1.086 10 12
    1.087 10 14
    1.086 11 13
    1.087 11 15
C4H10OS Diethyl sulfoxide 1.085 1 2
    1.085 1 3
    1.083 1 4
    1.086 5 6
    1.085 5 7
    1.085 5 8
    1.085 9 10
    1.083 9 11
    1.085 12 13
    1.085 12 16
C4H10S2 1,4-Butanedithiol 1.083 3 15
    1.083 3 16
    1.083 4 13
    1.083 4 14
    1.087 5 9
    1.087 5 10
    1.087 6 11
    1.087 6 12
C5H10S 2H-Thiopyran, tetrahydro- 1.087 2 7
    1.090 2 8
    1.088 3 11
    1.087 3 13
    1.088 4 12
    1.087 4 14
    1.086 5 9
    1.084 5 16
    1.086 6 10
    1.084 6 15
C5H10S Cyclopentanethiol 1.086 11 12
    1.085 13 14
    1.084 1 3
    1.086 2 3
    1.084 4 6
    1.085 5 6
    1.087 7 9
    1.084 8 9
    1.085 10 12
C5H10S Thiophene, tetrahydro-2-methyl- 1.085 1 2
    1.087 1 3
    1.085 1 4
    1.082 6 7
    1.083 6 8
    1.085 9 10
    1.087 11 12
    1.086 11 13
    1.087 14 15
    1.088 14 16
C5H10S Thiophene, tetrahydro-3-methyl- 1.085 2 3
    1.086 2 4
    1.086 2 5
    1.082 6 7
    1.083 6 8
    1.087 9 10
    1.082 11 12
    1.082 11 13
    1.086 14 15
    1.086 14 16
C5H10S 3-Ethylthio-1-propene 1.075 1 3
    1.075 2 3
    1.079 4 5
    1.086 6 8
    1.086 7 8
    1.084 10 12
    1.084 11 12
    1.086 13 16
    1.085 14 16
    1.085 15 16
C5H11N Piperidine 1.087 1 2
    1.090 1 3
    1.087 4 10
    1.087 4 12
    1.087 5 11
    1.087 5 13
    1.097 6 14
    1.086 6 16
    1.097 7 15
    1.086 7 17
C5H11N Cyclopentanamine 1.096 2 3
    1.084 6 11
    1.086 6 12
    1.084 7 10
    1.086 7 13
    1.087 8 14
    1.086 8 16
    1.087 9 15
    1.086 9 17
C4H11NO Diethylhydroxylamine 1.083 4 8
    1.085 4 14
    1.086 4 16
    1.083 5 9
    1.085 5 15
    1.086 5 17
    1.097 6 11
    1.085 6 13
    1.097 7 10
    1.085 7 12
C5H11Cl Pentane, 1-chloro- 1.080 1 8
    1.080 1 9
    1.086 3 10
    1.086 3 11
    1.089 4 12
    1.089 4 13
    1.088 5 14
    1.088 5 15
    1.086 6 7
    1.087 6 16
    1.087 6 17
C6H12 Cyclopentane, methyl- 1.091 1 2
    1.086 3 5
    1.089 4 5
    1.086 6 8
    1.089 7 8
    1.086 9 11
    1.085 10 11
    1.085 12 14
    1.086 13 14
    1.087 15 18
    1.087 16 18
    1.088 17 18
C6H12 Cyclohexane 1.090 1 7
    1.087 1 13
    1.090 2 8
    1.087 2 14
    1.090 3 9
    1.087 3 15
    1.090 4 10
    1.087 4 16
    1.090 5 11
    1.087 5 17
    1.090 6 12
    1.087 6 18
C6H12 2,3-dimethylbut-1-ene 1.076 1 7
    1.076 1 8
    1.086 3 9
    1.084 4 10
    1.086 4 11
    1.086 4 12
    1.086 5 13
    1.086 5 14
    1.086 5 15
    1.086 6 16
    1.086 6 17
    1.086 6 18
C6H12 hex-1-ene 1.077 1 7
    1.076 1 8
    1.080 2 9
    1.090 3 10
    1.087 3 11
    1.088 4 12
    1.089 4 13
    1.089 5 14
    1.089 5 15
    1.086 6 16
    1.087 6 17
    1.087 6 18
C6H12 (E)-3-methylpent-2-ene 1.088 1 2
    1.088 1 3
    1.082 1 4
    1.081 5 6
    1.088 5 7
    1.087 5 8
    1.086 9 10
    1.085 9 11
    1.086 9 18
    1.090 12 13
    1.085 12 14
    1.080 15 16
C6H12 (Z)-3-methylpent-2-ene 1.086 1 2
    1.086 1 3
    1.086 1 4
    1.088 5 6
    1.083 5 7
    1.084 8 9
    1.088 8 10
    1.088 8 11
    1.088 12 13
    1.088 12 14
    1.082 12 15
    1.080 17 18
C6H12 (1r,3r)-1,3-dimethylcyclobutane 1.086 1 7
    1.085 1 8
    1.086 2 9
    1.085 2 10
    1.086 3 11
    1.085 4 12
    1.087 5 13
    1.087 5 15
    1.087 5 16
    1.087 6 14
    1.087 6 17
    1.087 6 18
C6H12 (E)-2-Hexene 1.085 1 7
    1.088 1 8
    1.088 1 9
    1.081 2 10
    1.081 3 11
    1.090 4 12
    1.087 4 13
    1.088 5 14
    1.089 5 15
    1.086 6 16
    1.087 6 17
    1.087 6 18
C6H12 Ethylcyclobutane 1.087 1 2
    1.086 1 3
    1.086 1 4
    1.089 5 6
    1.089 5 7
    1.084 8 9
    1.084 8 10
    1.085 11 12
    1.085 11 13
    1.086 14 15
    1.085 16 17
    1.085 16 18
C6H12 (Z)-hex-3-ene 1.081 1 7
    1.081 2 8
    1.084 3 9
    1.089 3 11
    1.084 4 10
    1.089 4 12
    1.086 5 13
    1.086 5 14
    1.087 5 15
    1.086 6 16
    1.086 6 17
    1.087 6 18
C6H12 (Z)-hex-2-ene 1.082 1 7
    1.088 1 8
    1.088 1 9
    1.080 2 10
    1.080 3 11
    1.085 4 12
    1.090 4 13
    1.088 5 14
    1.088 5 15
    1.086 6 16
    1.087 6 17
    1.087 6 18
C6H12 (E)-hex-3-ene 1.081 1 7
    1.081 2 8
    1.089 3 9
    1.086 3 10
    1.089 4 11
    1.086 4 12
    1.086 5 13
    1.086 5 14
    1.087 5 15
    1.086 6 16
    1.086 6 17
    1.087 6 18
C4H6(CH3)2 1,1-dimethylcyclobutane 1.084 2 7
    1.084 2 8
    1.085 3 9
    1.085 3 11
    1.085 4 10
    1.085 4 12
    1.086 5 13
    1.087 5 15
    1.087 5 16
    1.086 6 14
    1.088 6 17
    1.088 6 18
C4H12N2 2-Methyl-1,2-propanediamine 1.088 2 10
    1.088 3 10
    1.088 11 13
    1.085 11 16
    1.084 11 17
    1.088 12 14
    1.085 12 15
    1.084 12 18
C4H12N2 1,2-Butanediamine 1.086 4 5
    1.088 4 6
    1.087 4 7
    1.087 11 12
    1.084 11 13
    1.095 14 15
    1.087 14 16
    1.095 17 18
C5H12O 1-Pentanol 1.091 3 4
    1.091 3 5
    1.087 6 7
    1.087 6 8
    1.090 9 10
    1.090 9 11
    1.088 12 13
    1.088 12 14
    1.087 15 16
    1.087 15 17
    1.086 15 18
C5H12O 1-Butanol, 3-methyl- 1.087 1 12
    1.087 2 11
    1.087 3 11
    1.087 4 12
    1.086 5 11
    1.086 6 12
    1.087 7 13
    1.087 8 13
    1.089 9 14
    1.089 10 14
    1.089 17 18
C5H12O 1-Butanol, 2-methyl- 1.083 1 2
    1.088 1 3
    1.086 1 4
    1.092 7 8
    1.088 7 9
    1.089 10 11
    1.086 12 13
    1.085 12 14
    1.087 12 15
    1.087 16 17
    1.090 16 18
C5H12O 3-Pentanol 1.093 1 7
    1.088 2 8
    1.088 2 9
    1.087 3 10
    1.088 3 11
    1.086 4 12
    1.087 4 13
    1.083 4 14
    1.085 5 15
    1.086 5 16
    1.088 5 17
C5H12O 2-Butanol, 3-methyl- 1.086 1 2
    1.082 1 3
    1.088 1 4
    1.084 5 6
    1.088 5 7
    1.086 5 8
    1.093 11 12
    1.089 13 14
    1.088 15 16
    1.084 15 17
    1.086 15 18
C5H12O Butane, 1-methoxy- 1.086 1 8
    1.087 1 9
    1.087 1 10
    1.089 2 11
    1.089 2 12
    1.083 3 7
    1.090 3 13
    1.090 3 14
    1.092 5 17
    1.092 5 18
    1.087 6 15
    1.087 6 16
C5H12O Propane, 1-ethoxy- 1.086 1 2
    1.085 1 3
    1.085 1 4
    1.092 5 6
    1.092 5 7
    1.093 9 10
    1.093 9 11
    1.087 12 13
    1.087 12 14
    1.087 15 16
    1.087 15 17
    1.085 15 18
C5H12O Propane, 2-methoxy-2-methyl- 1.086 3 6
    1.085 3 17
    1.085 3 18
    1.083 4 5
    1.088 4 9
    1.088 4 10
    1.085 7 12
    1.086 7 13
    1.085 7 15
    1.085 8 11
    1.086 8 14
    1.085 8 16
C5H12O 2-Pentanol 1.085 1 2
    1.088 1 3
    1.086 1 4
    1.092 7 8
    1.088 9 10
    1.087 9 18
    1.086 11 12
    1.087 11 13
    1.087 11 14
    1.089 15 16
    1.087 15 17
C5H12S 1-Pentanethiol 1.083 3 4
    1.083 3 5
    1.088 6 7
    1.088 6 8
    1.089 9 10
    1.089 9 11
    1.088 12 13
    1.088 12 14
    1.087 15 16
    1.087 15 17
    1.086 15 18
C5H12S 1-Butanethiol, 3-methyl- 1.089 1 2
    1.081 5 9
    1.081 5 10
    1.087 6 11
    1.087 6 12
    1.086 7 14
    1.087 7 15
    1.087 7 17
    1.086 8 13
    1.087 8 16
    1.087 8 18
C5H12S Butane, 1-(methylthio)- 1.086 1 8
    1.087 1 9
    1.087 1 10
    1.088 2 11
    1.088 2 12
    1.083 3 7
    1.083 3 13
    1.083 3 14
    1.085 5 17
    1.085 5 18
    1.088 6 15
    1.088 6 16
C5H12S 1-Propanethiol, 2,2-dimethyl- 1.086 2 3
    1.087 2 17
    1.087 2 18
    1.083 6 9
    1.083 6 10
    1.086 7 11
    1.084 7 13
    1.087 7 15
    1.086 8 12
    1.084 8 14
    1.087 8 16
C5H12S 1-Butanethiol, 2-methyl- 1.084 1 2
    1.088 1 3
    1.086 1 4
    1.084 7 8
    1.080 7 9
    1.089 10 11
    1.086 12 13
    1.085 12 14
    1.087 12 15
    1.087 16 17
    1.089 16 18
C5H12S 2-Butanethiol, 3-methyl- 1.086 1 2
    1.083 1 3
    1.088 1 4
    1.085 5 6
    1.085 5 7
    1.085 5 8
    1.085 11 12
    1.089 13 14
    1.088 15 16
    1.083 15 17
    1.085 15 18
C5H12S Ethyl propyl sulfide 1.086 1 2
    1.085 1 3
    1.085 1 4
    1.084 5 6
    1.084 5 7
    1.085 9 10
    1.085 9 11
    1.087 12 13
    1.087 12 14
    1.087 15 16
    1.087 15 17
    1.086 15 18
C5H12S Propane, 2-(ethylthio)- 1.086 1 7
    1.085 1 11
    1.085 1 12
    1.083 2 13
    1.083 2 14
    1.084 3 9
    1.087 3 15
    1.086 3 17
    1.084 4 10
    1.087 4 16
    1.086 4 18
    1.086 6 8
C5H12S Propane, 2-methyl-2-(methylthio)- 1.087 3 6
    1.085 3 17
    1.085 3 18
    1.083 4 5
    1.082 4 9
    1.082 4 10
    1.084 7 12
    1.088 7 13
    1.085 7 15
    1.084 8 11
    1.088 8 14
    1.085 8 16
C6H14 Butane, 2,2-dimethyl- 1.086 1 8
    1.085 1 15
    1.085 1 16
    1.089 2 17
    1.089 2 18
    1.087 4 7
    1.087 4 19
    1.087 4 20
    1.087 5 9
    1.085 5 11
    1.087 5 13
    1.087 6 10
    1.085 6 12
    1.087 6 14
C6H14 Butane, 2,3-dimethyl- 1.091 1 3
    1.091 2 4
    1.088 5 9
    1.086 5 13
    1.084 5 14
    1.088 6 10
    1.086 6 15
    1.084 6 16
    1.088 7 11
    1.086 7 17
    1.084 7 18
    1.088 8 12
    1.086 8 19
    1.084 8 20
C6H14 Pentane, 3-methyl- 1.091 1 3
    1.088 2 8
    1.084 2 9
    1.084 2 10
    1.090 4 11
    1.088 4 13
    1.090 5 12
    1.088 5 14
    1.086 6 15
    1.087 6 17
    1.085 6 18
    1.086 7 16
    1.087 7 19
    1.085 7 20
C6H14 Pentane, 2-methyl- 1.086 1 2
    1.087 1 3
    1.087 1 4
    1.085 5 6
    1.086 5 7
    1.088 5 8
    1.087 9 10
    1.089 9 11
    1.091 12 13
    1.089 12 20
    1.090 14 15
    1.086 16 17
    1.088 16 18
    1.086 16 19
C6H14 Hexane 1.086 1 8
    1.087 1 9
    1.087 1 10
    1.086 2 7
    1.087 2 11
    1.087 2 12
    1.090 3 17
    1.090 3 18
    1.090 4 19
    1.090 4 20
    1.089 5 15
    1.089 5 16
    1.089 6 13
    1.089 6 14
CH(CN)3 tricyanomethane 1.086 1 2
CF3CHF2 pentafluoroethane 1.082 2 8
C4H2O3 Maleic Anhydride 1.070 6 8
    1.070 7 9
C5H4O2 4-Cyclopentene-1,3-dione 1.084 1 8
    1.084 1 9
    1.073 4 10
    1.073 5 11
C5H4O2 furfural 1.069 2 8
    1.069 3 9
    1.069 5 10
    1.095 6 11
C6H5Cl chlorobenzene 1.073 3 8
    1.073 4 9
    1.075 5 10
    1.075 6 11
    1.075 7 12
C6H5Br bromobenzene 1.073 3 8
    1.073 4 9
    1.075 5 10
    1.075 6 11
    1.075 7 12
C6H5OH phenol 1.077 2 9
    1.076 3 10
    1.075 4 11
    1.076 5 12
    1.074 6 13
C6H6O 2,5-Cyclohexadienone 1.090 2 12
    1.090 2 13
    1.075 3 8
    1.075 4 9
    1.077 5 10
    1.077 6 11
C6H5CH2 benzyl radical 1.076 2 8
    1.075 3 9
    1.075 4 10
    1.075 5 11
    1.076 6 12
    1.075 7 13
    1.075 7 14
C7H7+ cycloheptatrienyl cation 1.076 1 8
    1.076 2 9
    1.076 3 10
    1.076 4 11
    1.076 5 12
    1.076 6 13
    1.076 7 14
C6H5NH2 aniline 1.077 2 8
    1.076 3 9
    1.075 4 10
    1.076 5 11
    1.077 6 12
HO2CCHNH2CH2OH Serine 1.086 4 9
    1.089 5 10
    1.082 5 11
C6H5CH3 toluene 1.077 2 8
    1.076 3 9
    1.075 4 10
    1.076 5 11
    1.077 6 12
    1.087 7 13
    1.085 7 14
    1.085 7 15
C7H8 Norbornadiene 1.084 1 8
    1.084 1 9
    1.081 2 10
    1.081 3 11
    1.073 4 12
    1.073 5 13
    1.073 6 14
    1.073 7 15
C5H8O2 Acetylacetone 1.082 1 8
    1.082 1 9
    1.081 4 10
    1.085 4 11
    1.087 4 12
    1.081 5 13
    1.085 5 14
    1.087 5 15
C7H10 Norbornene 1.084 1 8
    1.087 1 9
    1.082 2 10
    1.082 3 11
    1.074 4 12
    1.074 5 13
    1.086 6 14
    1.084 7 17
C7H12 Norbornane 1.086 1 8
    1.086 1 9
    1.084 2 10
    1.084 3 11
    1.086 4 12
    1.085 4 18
    1.086 5 15
    1.085 5 17
    1.086 6 13
    1.085 6 19
    1.086 7 14
    1.085 7 16
C6H12O Oxepane 1.085 2 8
    1.091 2 9
    1.087 3 10
    1.088 3 11
    1.088 4 12
    1.087 4 13
    1.087 5 14
    1.090 5 15
    1.087 6 16
    1.089 6 17
    1.090 7 18
    1.086 7 19
C6H13N cyclohexanamine 1.087 1 8
    1.090 1 9
    1.090 2 10
    1.087 2 11
    1.085 3 12
    1.091 3 13
    1.090 4 14
    1.091 5 15
    1.088 5 16
    1.087 6 17
    1.090 6 18
C7H14 cycloheptane 1.088 1 8
    1.088 1 9
    1.088 2 10
    1.087 2 12
    1.088 3 11
    1.087 3 13
    1.087 4 14
    1.089 4 16
    1.087 5 15
    1.089 5 17
    1.090 6 18
    1.088 6 20
    1.090 7 19
    1.088 7 21
C3H7OC3H7 di-n-propyl ether 1.093 2 8
    1.091 2 9
    1.093 3 10
    1.091 3 11
    1.087 4 12
    1.088 4 13
    1.087 5 14
    1.088 5 15
    1.086 6 16
    1.084 6 17
    1.087 6 18
    1.086 7 19
    1.084 7 20
    1.087 7 21
C6H15N triethylamine 1.084 2 8
    1.095 2 9
    1.084 3 10
    1.095 3 11
    1.084 4 12
    1.095 4 13
    1.085 5 14
    1.085 5 15
    1.087 5 16
    1.085 6 17
    1.085 6 18
    1.087 6 19
    1.085 7 20
    1.085 7 21
    1.087 7 22
C7H16 heptane 1.090 1 8
    1.090 1 9
    1.090 2 10
    1.090 2 11
    1.090 3 12
    1.090 3 13
    1.089 4 14
    1.089 4 15
    1.089 5 16
    1.089 5 17
    1.086 6 18
    1.087 6 19
    1.087 6 20
    1.086 7 21
    1.087 7 22
    1.087 7 23
C7H16 3-methylhexane 1.091 1 2
    1.088 3 9
    1.084 3 10
    1.084 3 11
    1.090 4 12
    1.088 4 13
    1.089 5 14
    1.090 5 15
    1.086 6 16
    1.085 6 17
    1.087 6 18
    1.086 7 19
    1.089 7 20
    1.086 8 21
    1.087 8 22
    1.087 8 23
C7H16 2-methylhexane 1.086 1 8
    1.086 1 9
    1.088 1 10
    1.090 2 11
    1.090 3 12
    1.089 3 13
    1.090 4 14
    1.087 4 15
    1.089 5 16
    1.089 5 17
    1.086 6 18
    1.087 6 19
    1.087 6 20
    1.088 7 21
    1.085 7 22
    1.086 7 23
C6H4O2 parabenzoquinone 1.075 3 9
    1.075 4 10
    1.075 5 11
    1.075 6 12
C6H4F2 orthodifluorobenzene 1.073 3 9
    1.073 4 10
    1.073 5 11
    1.073 6 12
C6H4F2 1,4-difluorobenzene 1.074 3 9
    1.074 4 10
    1.074 5 11
    1.074 6 12
C6H4Cl2 1,2-dichlorobenzene 1.073 3 9
    1.073 4 10
    1.075 5 11
    1.075 6 12
C6H4Cl2 1,4-dichlorobenzene 1.073 3 9
    1.073 4 10
    1.073 5 11
    1.073 6 12
C6H4Cl2 1,3-dichlorobenzene 1.075 1 9
    1.073 2 10
    1.073 3 11
    1.072 6 12
C6H5CN phenyl cyanide 1.074 4 9
    1.074 5 10
    1.075 6 11
    1.075 7 12
    1.075 8 13
C6H5NO nitrosobenzene 1.073 2 9
    1.075 3 10
    1.075 4 11
    1.075 5 12
    1.075 6 13
C8H6 Pentalene 1.074 1 9
    1.073 2 10
    1.072 3 11
    1.074 4 12
    1.073 5 13
    1.072 6 14
C6H5CCH phenylacetylene 1.074 3 10
    1.074 4 11
    1.075 5 12
    1.075 6 13
    1.075 7 14
    1.054 8 9
C8H6 benzocyclobutadiene 1.074 1 9
    1.074 2 10
    1.074 3 11
    1.074 4 12
    1.071 5 13
    1.071 6 14
C8H6 Calicene 1.067 3 9
    1.067 4 10
    1.073 5 11
    1.073 6 12
    1.074 7 13
    1.074 8 14
C6H5CHO benzaldehyde 1.074 2 10
    1.075 3 11
    1.076 4 12
    1.075 5 13
    1.077 6 14
    1.098 7 9
C6H5CHCH2 Styrene 1.074 2 9
    1.076 3 10
    1.075 4 11
    1.076 5 12
    1.076 6 13
    1.078 7 14
    1.075 8 15
    1.075 8 16
C8H8 cubane 1.080 1 9
    1.080 2 10
    1.080 3 11
    1.080 4 12
    1.080 5 13
    1.080 6 14
    1.080 7 15
    1.080 8 16
C8H8 cyclooctatetraene 1.079 1 9
    1.079 2 10
    1.079 3 11
    1.079 4 12
    1.079 5 13
    1.079 6 14
    1.079 7 15
    1.079 8 16
C6H5OCH3 Anisole 1.073 2 9
    1.076 3 10
    1.075 4 11
    1.076 5 12
    1.074 6 13
    1.081 8 14
    1.087 8 15
    1.087 8 16
C5H9NO2 Proline 1.087 1 9
    1.082 2 10
    1.080 2 11
    1.084 3 12
    1.084 3 13
    1.084 4 14
    1.093 4 15
C6H12N2 Triethylenediamine 1.085 3 9
    1.085 3 10
    1.085 4 11
    1.085 4 12
    1.085 5 13
    1.085 5 14
    1.085 6 15
    1.085 6 16
    1.085 7 17
    1.085 7 18
    1.085 8 19
    1.085 8 20
C6H12O2 Hexanoic acid 1.086 1 9
    1.087 1 10
    1.087 1 11
    1.088 2 12
    1.088 2 13
    1.090 3 14
    1.090 3 15
    1.086 4 16
    1.086 4 17
    1.087 5 18
    1.087 5 19
C6H12O2 Methyl pivalate 1.084 1 9
    1.084 1 10
    1.086 1 11
    1.083 4 12
    1.087 4 13
    1.086 4 14
    1.083 5 15
    1.087 5 16
    1.086 5 17
    1.081 8 18
    1.082 8 19
    1.082 8 20
C8H14 Bicyclo[2.2.2]octane 1.086 1 9
    1.086 2 10
    1.086 3 11
    1.087 3 12
    1.086 4 13
    1.087 4 14
    1.086 5 15
    1.087 5 16
    1.086 6 17
    1.087 6 18
    1.086 7 19
    1.087 7 20
    1.086 8 21
    1.087 8 22
C8H18 Octane 1.090 1 9
    1.090 1 10
    1.090 2 11
    1.090 2 12
    1.090 3 13
    1.090 3 14
    1.090 4 15
    1.090 4 16
    1.089 5 17
    1.089 5 18
    1.089 6 19
    1.089 6 20
    1.086 7 21
    1.087 7 22
    1.087 7 23
    1.086 8 24
    1.087 8 25
    1.087 8 26
(CH3)3CC(CH3)3 tetramethylbutane 1.086 3 9
    1.084 3 10
    1.084 3 11
    1.086 4 12
    1.084 4 13
    1.084 4 14
    1.086 5 15
    1.084 5 16
    1.084 5 17
    1.086 6 18
    1.084 6 19
    1.084 6 20
    1.086 7 21
    1.084 7 22
    1.084 7 23
    1.086 8 24
    1.084 8 25
    1.084 8 26
C6H3F3 Benzene trifluoride 123 1.073 4 10
    1.073 5 11
    1.074 6 12
C5H4N4 purine 1.077 2 10
    1.078 6 11
    1.073 8 12
C6H5COOH benzoic acid 1.073 2 10
    1.075 3 11
    1.076 4 12
    1.075 5 13
    1.073 6 14
C8H7N Indole 1.071 2 11
    1.070 3 12
    1.076 4 13
    1.075 5 14
    1.076 6 15
    1.076 7 16
C9H8 Indene 1.076 1 10
    1.076 2 11
    1.076 3 12
    1.077 4 13
    1.074 7 14
    1.074 8 15
    1.088 9 16
    1.088 9 17
C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1.073 2 10
    1.073 3 11
    1.073 4 12
    1.073 5 13
    1.074 6 14
    1.074 7 15
    1.074 8 16
    1.074 9 17
CH3COC6H5 acetophenone 1.081 1 10
    1.086 1 11
    1.086 1 12
    1.074 5 13
    1.073 6 14
    1.075 7 15
    1.075 8 16
    1.076 9 17
C9H12 n-propyl benzene 1.077 1 10
    1.076 2 11
    1.075 3 12
    1.076 4 13
    1.077 5 14
    1.087 7 15
    1.087 7 16
    1.087 8 17
    1.087 8 18
    1.086 9 19
    1.087 9 20
    1.087 9 21
C9H20 Nonane 1.089 1 10
    1.089 1 11
    1.089 2 12
    1.089 2 13
    1.089 3 14
    1.089 3 15
    1.090 4 16
    1.090 4 17
    1.090 5 18
    1.090 5 19
    1.089 6 20
    1.089 6 21
    1.089 7 22
    1.089 7 23
    1.086 8 24
    1.087 8 25
    1.087 8 26
    1.086 9 27
    1.087 9 28
    1.087 9 29
C10H8 naphthalene 1.076 1 11
    1.075 2 12
    1.075 3 13
    1.076 4 14
    1.076 5 15
    1.075 6 16
    1.075 7 17
    1.076 8 18
C10H8 Azulene 1.078 1 11
    1.074 2 12
    1.076 3 13
    1.076 4 14
    1.078 5 15
    1.078 6 16
    1.072 9 17
    1.072 10 18
C10H16 adamantane 1.087 1 11
    1.087 2 12
    1.087 3 13
    1.087 4 14
    1.088 5 23
    1.088 5 24
    1.088 6 25
    1.088 6 26
    1.088 7 19
    1.088 7 20
    1.088 8 21
    1.088 8 22
    1.088 9 15
    1.088 9 16
    1.088 10 17
    1.088 10 18
C10H22 Decane 1.089 1 11
    1.089 1 12
    1.089 2 13
    1.089 2 14
    1.089 3 15
    1.089 3 16
    1.089 4 17
    1.089 4 18
    1.090 5 19
    1.090 5 20
    1.090 6 21
    1.090 6 22
    1.089 7 23
    1.089 7 24
    1.089 8 25
    1.089 8 26
    1.086 9 27
    1.087 9 28
    1.087 9 29
    1.086 10 30
    1.087 10 31
    1.087 10 32
C12H8 biphenylene 1.075 5 13
    1.076 6 14
    1.076 7 15
    1.075 8 16
    1.075 9 17
    1.076 10 18
    1.076 11 19
    1.075 12 20
C12H10 biphenyl 1.075 3 13
    1.075 4 14
    1.075 5 15
    1.075 6 16
    1.076 7 17
    1.076 8 18
    1.076 9 19
    1.076 10 20
    1.075 11 21
    1.075 12 22
C12H10 Heptalene 1.079 1 13
    1.078 2 14
    1.077 3 15
    1.078 4 16
    1.078 5 17
    1.078 8 18
    1.078 9 19
    1.077 10 20
    1.078 11 21
    1.079 12 22
C6H12O6 Inositol 1.091 1 13
    1.091 2 14
    1.091 3 15
    1.091 4 16
    1.091 5 17
    1.091 6 18
C12H10N2 azobenzene 1.074 5 15
    1.074 6 16
    1.072 7 17
    1.072 8 18
    1.075 9 19
    1.075 10 20
    1.075 11 21
    1.075 12 22
    1.075 13 23
    1.075 14 24
C16H10 Pyrene 1.076 7 21
    1.076 8 22
    1.076 9 23
    1.076 10 24
    1.076 11 17
    1.076 12 18
    1.076 13 19
    1.076 14 20
    1.075 15 25
    1.075 16 26
C19H16 Triphenylmethane 1.086 1 2
    1.074 6 21
    1.074 7 22
    1.074 8 23
    1.077 9 24
    1.077 10 25
    1.077 11 26
    1.076 12 27
    1.076 13 28
    1.076 14 29
    1.076 15 30
    1.076 16 31
    1.076 17 32
    1.075 18 33
    1.075 19 34
    1.075 20 35
C24H12 Coronene 1.076 13 25
    1.076 14 26
    1.076 15 27
    1.076 16 28
    1.076 17 29
    1.076 18 30
    1.076 19 31
    1.076 20 32
    1.076 21 33
    1.076 22 34
    1.076 23 35
    1.076 24 36