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Compare Calculated Bonds for C-H

17 01 10 14 40

LSDA/cc-pVTZ

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
1.103 0.089

  Species Name Bond Length (Å)
Lowest value HCNO fulminic acid 1.069
Highest value CH3CH2CH2CH3 Butane 4.679

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
CH- methylidyne anion 1.157 1 2
CH+ Methylidyne cation 1.161 1 2
CH2 Methylene 1.088 1 2
    1.088 1 3
CH2+ methylene cation 1.112 1 2
    1.112 1 3
CH3- methyl anion 1.122 1 2
    1.122 1 3
    1.122 1 4
CH3 Methyl radical 1.087 1 2
    1.087 1 3
    1.087 1 4
CH3+ methyl cation 1.105 1 2
    1.105 1 3
    1.105 1 4
CH4- Methane anion 1.119 1 2
    1.119 1 3
    1.119 1 4
    1.119 1 5
CH3D methane-d 1.095 1 3
    1.095 1 4
    1.095 1 5
CH2D2 methane-d2 1.096 1 2
    1.096 1 3
CHD3 methane-d3 1.096 1 2
C2H- Ethynyl anion 1.079 1 3
C2H Ethynyl radical 1.074 1 3
C2H+ Ethynyl cation 1.097 1 3
HCN Hydrogen cyanide 1.077 1 2
HCN+ hydrogen cyanide cation 1.107 1 2
HCP Phosphaethyne 1.082 1 2
HCO- formyl anion 1.329 1 2
HCO Formyl radical 1.138 1 2
HCO+ Formyl cation 1.109 1 2
HCS- Thioformyl anion 1.137 1 2
HCS+ Thioformyl cation 1.096 1 2
HCCl Chloromethylene 1.124 1 3
CHBr bromomethylene 1.123 1 3
C2H2+ acetylene cation 1.092 1 3
    1.092 2 4
H2CN Dihydrogen cyanide radical 1.112 1 3
    1.112 1 4
H2CN+ hydrocyanonium cation 1.138 1 3
    1.138 1 4
HCNH methyleneazane 1.108 1 3
HCNH+ N-protonated HCN 1.093 1 3
H2CO- formaldehyde anion 1.138 2 3
    1.138 2 4
H2CO Formaldehyde 1.121 2 3
    1.121 2 4
H2CO+ formaldehyde cation 1.145 2 3
    1.145 2 4
HOCH hydroxycarbene 1.128 1 3
H2CS- thioformaldehyde anion 1.098 2 3
    1.098 2 4
H2CS Thioformaldehyde 1.099 2 3
    1.099 2 4
H2CS+ thioformaldehyde cation 1.110 2 3
    1.110 2 4
CH2F fluoromethyl radical 1.089 1 3
    1.089 1 4
CH2Cl chloromethyl radical 1.086 1 3
    1.086 1 4
CH2Br bromomethyl radical 1.086 1 3
    1.086 1 4
CH3Li methyl lithium 1.104 2 3
    1.104 2 4
    1.104 2 5
C2H3- vinyl anion 1.128 1 3
    1.125 2 4
    1.112 2 5
C2H3 vinyl 1.088 1 3
    1.104 2 4
    1.097 2 5
C2H3+ vinyl cation 1.290 1 2
    1.290 1 3
    1.091 2 4
    1.091 3 5
CH2BH methyleneborane 1.094 1 3
    1.094 1 4
CH2NH Methanimine 1.106 1 3
    1.101 1 4
CH2PH Phosphaethene 1.091 1 3
    1.093 1 4
CH3O- methoxy anion 1.166 1 3
    1.166 1 4
    1.166 1 5
CH3O+ Methoxy cation 1.149 1 3
    1.149 1 4
    1.149 1 5
CH2OH Hydroxymethyl radical 1.087 1 3
    1.090 1 4
CH2OH+ hydroxymethyl cation 1.102 1 3
    1.104 1 4
H2CSH+ Thioformaldehyde, protonated 1.096 2 3
    1.098 2 4
CH3F Methyl fluoride 1.101 1 3
    1.101 1 4
    1.101 1 5
CH3Cl Methyl chloride 1.095 1 3
    1.095 1 4
    1.095 1 5
CH3Br methyl bromide 1.093 1 3
    1.093 1 4
    1.093 1 5
C2H4- Ethylene anion 1.104 1 3
    1.104 1 4
    1.104 2 5
    1.104 2 6
C2H4+ Ethylene cation 1.106 1 3
    1.106 1 4
    1.106 2 5
    1.106 2 6
CH2SiH2 silaethylene 1.091 1 3
    1.091 1 4
CH2NH2+ methyleneamine cation 1.095 1 3
    1.095 1 4
CH3OH- Methyl alcohol anion 1.137 1 3
    1.115 1 4
    1.115 1 5
CH3OH Methyl alcohol 1.099 1 3
    1.106 1 4
    1.106 1 5
CH3OH+ Methyl alcohol cation 1.096 1 3
    1.148 1 4
    1.148 1 5
CH3SH Methanethiol 1.096 1 4
    1.096 1 5
    1.096 1 6
CH3SH+ Methanethiol cation 1.097 1 4
    1.112 1 5
    1.112 1 6
C2H5- Ethyl anion 1.150 1 3
    1.111 1 4
    1.111 1 5
    1.114 2 6
    1.114 2 7
C2H5 Ethyl radical 1.112 1 3
    1.101 1 4
    1.101 1 5
    1.090 2 6
    1.090 2 7
C2H5+ Ethyl cation 1.315 1 2
    1.315 1 3
    1.098 2 4
    1.098 2 5
    1.098 3 6
    1.098 3 7
CH3BH2 methylborane 1.115 1 3
    1.098 1 4
    1.098 1 5
CH3NH2+ methyl amine cation 1.137 1 3
    1.103 1 4
    1.103 1 5
CH3PH2 Methyl phosphine 1.096 1 3
    1.098 1 4
    1.098 1 5
CH3OH2+ Methanol, protonated 1.096 1 3
    1.095 1 4
    1.095 1 5
CH3SH2+ protonated methylsulfide 1.095 1 3
    1.098 1 4
    1.098 1 5
C2H6 Ethane 1.099 1 3
    1.099 1 4
    1.099 1 5
    1.099 2 6
    1.099 2 7
    1.099 2 8
C2H6+ ethane cation 1.094 1 3
    1.146 1 4
    1.146 1 5
    1.094 2 6
    1.146 2 7
    1.146 2 8
CH3SiH3 methyl silane 1.098 1 3
    1.098 1 4
    1.098 1 5
GeH3CH3 methyl germane 1.097 2 6
    1.097 2 7
    1.097 2 8
CH3NH3 methyl ammonium radical 1.097 1 3
    1.097 1 4
    1.097 1 5
CH3NH3+ protonated methylamine 1.095 1 3
    1.095 1 4
    1.095 1 5
CH3PH3+ methyl phosphine, protonated 1.099 1 3
    1.099 1 4
    1.099 1 5
C2H7+ Ethane, protonated 1.246 1 2
    1.246 1 3
    1.113 2 4
    1.092 2 8
    1.093 2 6
    1.093 3 7
    1.092 3 9
    1.113 3 5
HCCN cyanomethylene 1.074 1 4
HCNO fulminic acid 1.069 3 4
HCOO formate neutral radical 1.177 1 2
HCO2- formate anion 1.159 1 2
HCCO ketenyl radical 1.079 2 4
HFCO formyl fluoride 1.107 1 4
HFCO+ formyl fluoride cation 1.157 1 4
CHF2 difluoromethyl radical 1.101 1 2
HCCF Fluoroacetylene 1.070 2 4
HCCF+ fluoroacetylene cation 1.090 2 4
HCCCl Chloroacetylene 1.071 1 4
COHCl Formyl chloride 1.107 1 4
CHCl2 dichloromethyl radical 1.087 1 2
HCCBr bromoacetylene 1.072 1 4
COHBr Formyl bromide 1.107 1 3
HCOOH Formic acid 1.110 1 4
CH2CO Ketene 1.088 1 4
    1.088 1 5
HCCOH ethynol 1.070 2 4
CH2FCl fluorochloromethane 1.099 1 4
    1.099 1 5
CH2Br2 dibromomethane 1.092 1 2
    1.092 1 3
CH2BrCl Methane, bromochloro- 1.093 1 4
    1.093 1 5
CH2BrF Methane, bromofluoro- 1.098 1 4
    1.098 1 5
C3H3- Propargyl anion 1.095 1 4
    1.095 1 5
    1.098 3 6
C3H3 Propargyl radical 1.091 1 4
    1.091 1 5
    1.072 3 6
C3H3+ Propargyl cation 1.101 1 4
    1.101 1 5
    1.086 3 6
C3H3 cyclopropenyl radical 1.098 1 2
    1.085 3 5
    1.085 4 6
C3H3+ cyclopropenyl cation 1.092 1 4
    1.092 2 5
    1.092 3 6
CH3CN Acetonitrile 1.099 1 4
    1.099 1 5
    1.099 1 6
CHNCH2 2H-Azirine 1.091 2 4
    1.093 3 5
    1.093 3 6
CHNHCH 1H-Azirine 1.082 2 5
    1.082 3 6
CH3NC methyl isocyanide 1.099 1 4
    1.099 1 5
    1.099 1 6
H2CCNH Ethenimine 1.089 1 4
    1.089 1 5
HCCNH2 Ethynamine 1.070 1 4
H2CNCH methyleneaminomethylene 1.089 1 4
    1.089 1 5
    1.097 3 6
CHONH2 formamide 1.119 1 4
CH2NOH formaldoxime 1.098 1 4
    1.091 1 5
CH3NO nitrosomethane 1.100 1 4
    1.102 1 5
    1.102 1 6
CH3OO- methylperoxy anion 1.119 1 4
    1.122 1 5
    1.122 1 6
CH3OO methylperoxy radical 1.097 1 4
    1.099 1 5
    1.099 1 6
CH3OO+ methylperoxy cation 1.095 1 4
    1.116 1 5
    1.116 1 6
CH3CO Acetyl radical 1.103 1 4
    1.099 1 5
    1.099 1 6
CH3CO+ acetyl cation 1.109 1 4
    1.109 1 5
    1.109 1 6
CH2CHO Vinyloxy radical 1.118 1 2
    1.092 3 5
    1.092 3 6
CNOH3 1,2-oxaziridine 1.099 1 4
    1.097 1 5
HOCHNH hydroxymethylimine 1.102 1 4
CH2COH+ ketene, protonated 1.101 1 4
    1.101 1 5
CH3BO Borane, methyloxo- 1.099 1 4
    1.099 1 5
    1.099 1 6
CH2BOH hydroxy(methylene)borane 1.090 1 4
    1.090 1 5
NaOCH3 Sodium methoxide 1.118 3 4
    1.118 3 5
    1.118 3 6
CH3OCl methyl hypochlorite 1.101 3 4
    1.103 3 5
    1.103 3 6
C2H3Br vinyl bromide 1.090 1 4
    1.092 2 5
    1.091 2 6
CH3CCH propyne 1.100 1 5
    1.100 1 6
    1.100 1 7
    1.071 3 4
CH2CCH2 allene 1.092 2 4
    1.092 2 5
    1.092 3 6
    1.092 3 7
CH3CHN methylmethaniminyl radical 1.116 1 4
    1.096 2 5
    1.100 2 6
    1.100 2 7
CH2CHNH vinylazine 1.105 1 4
    1.090 2 5
    1.092 2 6
CH3CHO Acetaldehyde 1.125 1 4
    1.097 2 5
    1.102 2 6
    1.102 2 7
CH2(OH)2 methanediol 1.105 1 4
    1.105 1 5
CH2CHOH ethenol 1.093 1 4
    1.088 1 5
    1.094 2 6
CH3OOH Methyl peroxide 1.101 1 4
    1.105 1 5
    1.103 1 6
H2CONH2+ protonated formamide 1.097 1 4
C2H4S Thiirane 1.092 2 4
    1.092 2 5
    1.092 3 6
    1.092 3 7
CH3CHS Thioacetaldehyde 1.103 1 4
    1.097 2 5
    1.104 2 6
    1.104 2 7
CH2CH2Cl 2-chloroethyl radical 1.090 1 4
    1.090 1 5
    1.096 2 6
    1.096 2 7
CHClCH3 1-chloroethyl radical 1.087 1 4
    1.105 2 5
    1.098 2 6
    1.108 2 7
C3H5 Allyl radical 1.096 1 2
    1.090 3 5
    1.093 3 7
    1.093 4 8
    1.090 4 6
C3H5+ Allyl cation 1.094 1 2
    1.097 3 5
    1.097 3 7
    1.097 4 8
    1.097 4 6
CH3CHCH 1-propenyl radical 1.108 1 4
    1.087 2 5
    1.097 3 6
    1.101 3 7
    1.101 3 8
CH2CHNH2 aminoethene 1.092 1 4
    1.087 1 5
    1.095 2 6
CH2NCH3 N-methylmethanimine 1.110 1 4
    1.101 1 5
    1.101 1 6
    1.111 3 7
    1.098 3 8
CH3CHNH ethanimine 1.097 1 4
    1.102 1 5
    1.102 1 6
    1.110 2 7
CH3CH2O Ethoxy radical 1.100 1 4
    1.099 1 5
    1.099 1 6
    1.132 2 7
    1.132 2 8
CH3CHOH 1-hydroxy-ethyl radical 1.094 1 4
    1.103 2 5
    1.098 2 6
    1.112 2 7
CH3CHOH+ acetaldehyde, protonated 1.104 1 4
    1.096 2 5
    1.111 2 6
    1.111 2 7
CH2CH2OH 2-hydroxy ethyl radical 1.115 2 5
    1.110 2 6
    1.089 3 7
    1.089 3 8
CH3OCH2 methoxymethyl radical 1.096 2 4
    1.104 2 5
    1.106 2 6
    1.087 3 7
    1.093 3 8
C2H5Br Ethyl bromide 1.102 1 6
    1.098 1 7
    1.098 1 8
    1.096 2 4
    1.096 2 5
NH2CH2NH2 diaminomethane 1.102 1 4
    1.102 1 5
C2H6N+ aziridine, protonated 1.090 2 6
    1.090 2 7
    1.090 3 8
    1.090 3 9
CH3CH2SH ethanethiol 1.101 1 4
    1.100 1 5
    1.099 1 6
    1.099 2 7
    1.100 2 8
CH3SCH3 Dimethyl sulfide 1.097 2 4
    1.100 2 6
    1.100 2 7
    1.100 3 8
    1.100 3 9
    1.097 3 5
CH3SeCH3 dimethylselenide 1.096 2 4
    1.097 2 6
    1.097 2 7
    1.097 3 8
    1.097 3 9
    1.096 3 5
CH3CHCH3 Isopropyl radical 1.091 1 4
    1.107 2 5
    1.112 2 7
    1.098 2 8
    1.112 3 9
    1.098 3 10
    1.107 3 6
CH3CHCH3+ Isopropyl cation 1.102 1 2
    1.095 3 5
    1.123 3 7
    1.111 3 8
    1.123 4 9
    1.111 4 10
    1.095 4 6
C3H7 n-Propyl radical 1.090 1 9
    1.091 1 10
    1.111 2 7
    1.111 2 8
    1.098 3 4
    1.100 3 5
    1.100 3 6
C3H7+ cyclopropane, protonated 1.090 1 4
    1.090 1 5
    1.095 2 6
    1.095 2 7
    1.289 3 8
    1.095 3 9
    1.095 3 10
CH3PHCH3 dimethylphosphine 1.099 3 5
    1.098 3 7
    1.099 3 9
    1.099 4 10
    1.098 4 8
    1.099 4 6
C3H8 Propane 1.103 1 4
    1.103 1 5
    1.099 2 6
    1.101 2 8
    1.101 2 9
    1.101 3 10
    1.101 3 11
    1.099 3 7
SiH2(CH3)2 dimethylsilane 1.098 4 6
    1.099 4 8
    1.099 4 9
    1.099 5 10
    1.099 5 11
    1.098 5 7
(CH3)2NH2+ dimethylammonium cation 1.096 2 6
    1.097 2 8
    1.097 2 9
    1.097 3 10
    1.097 3 11
    1.096 3 7
CH3CH2NH3+ ethylamine, protonated 1.099 2 7
    1.099 2 8
    1.098 3 9
    1.100 3 10
    1.100 3 11
HCCCN Cyanoacetylene 1.074 4 5
CHBrCl2 Methane, bromodichloro- 1.093 1 2
CHFClBr fluorochlorobromomethane 1.097 1 5
CHBrF2 Methane, bromodifluoro- 1.100 1 2
C4H2 Diacetylene 1.072 3 5
    1.072 4 6
C2H2O2 Ethanedial 1.121 1 3
    1.121 2 4
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1.091 1 5
    1.091 2 6
C2H2F2 Ethene, 1,2-difluoro-, (E)- 1.092 1 5
    1.092 2 6
CHFCHClz (Z)-1-Chloro-2-fluoroethene 1.089 1 5
    1.093 2 6
CHFCHCl (E)-1-chloro-2-fluoroethene 1.090 1 5
    1.093 2 6
C2H2ClF 1-chloro-1-fluoroethylene 1.089 2 5
    1.086 2 6
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 1.090 1 5
    1.090 2 6
C3H3N+ acrylonitrile cation 1.099 3 4
    1.096 5 6
    1.096 5 7
CH3N3 methyl azide 1.095 1 5
    1.103 1 6
    1.103 1 7
CH3ONO Methyl nitrite 1.094 1 3
    1.101 1 4
    1.101 1 5
CH3COF Acetyl fluoride 1.094 2 5
    1.099 2 6
    1.099 2 7
C2H3CCH 1-Buten-3-yne 1.096 1 5
    1.090 3 6
    1.091 3 7
    1.072 4 8
C4H4 cyclobutadiene 1.089 1 5
    1.089 2 6
    1.089 3 7
    1.089 4 8
H2CCCCH2 Butatriene 1.094 3 5
    1.094 3 6
    1.094 4 7
    1.094 4 8
NH2CH2CN Aminoacetonitrile 1.102 2 7
    1.102 2 8
CH3NHN2+ methyl azide, protonated 1.097 1 5
    1.096 1 6
    1.096 1 7
C3H4O Cyclopropanone 1.093 3 5
    1.093 3 6
    1.093 4 7
    1.093 4 8
C3H4O Methylketene 1.093 2 5
    1.097 3 6
    1.101 3 7
    1.101 3 8
C3H4O allenol 1.093 1 5
    1.096 3 6
    1.096 3 7
C2H4O2 1,3-dioxetane 1.109 1 5
    1.109 1 7
    1.109 2 8
    1.109 2 6
CH2ClCH2Cl Ethane, 1,2-dichloro- 1.099 1 5
    1.098 1 6
    1.099 2 7
    1.098 2 8
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1.099 1 5
    1.098 1 6
    1.106 2 7
    1.103 2 8
CH3CHFCl Ethane, 1-chloro-1-fluoro- 1.101 1 3
    1.098 2 6
    1.099 2 7
    1.097 2 8
CH2BrCH2Br Ethane, 1,2-dibromo- 1.096 1 5
    1.096 1 6
    1.096 2 7
    1.096 2 8
CH3CHNOH Acetaldoxime 1.096 1 6
    1.101 1 7
    1.101 1 8
    1.095 2 9
HCONHCH3 N-methylformamide 2.037 1 6
    1.096 4 7
    1.098 4 8
    1.100 4 9
CH3COCH2 Acetonyl radical 1.091 3 5
    1.092 3 6
    1.096 4 7
    1.101 4 8
    1.101 4 9
C2H5OO ethylperoxy radical 1.098 1 5
    1.098 1 6
    1.098 1 7
    1.102 2 8
    1.102 2 9
CH2ClCH2OH 2-Chloroethanol 1.107 1 5
    1.107 1 6
    1.097 2 7
    1.097 2 8
C3H5Cl 1-chloro-1-propene(Z) 1.089 1 5
    1.095 2 6
    1.098 3 7
    1.101 3 8
    1.101 3 9
C3H5Cl 1-chloro-1-propene(E) 1.092 1 5
    1.095 2 6
    1.099 3 7
    1.102 3 8
    1.102 3 9
CH2CHCHCH2 1,3-Butadiene 1.096 1 5
    1.096 2 6
    1.090 3 7
    1.093 3 8
    1.090 4 9
    1.093 4 10
CHCCH2CH3 1-Butyne 1.071 1 5
    1.104 3 6
    1.104 3 7
    1.098 4 8
    1.098 4 9
    1.098 4 10
CH3CCCH3 2-Butyne 1.101 3 5
    1.101 3 6
    1.101 3 7
    1.101 4 8
    1.101 4 9
    1.101 4 10
CH2CCHCH3 1,2-Butadiene 1.094 1 5
    1.094 1 6
    1.097 3 7
    1.097 4 8
    1.101 4 9
    1.101 4 10
C4H6 Cyclobutene 1.092 1 5
    1.092 2 6
    1.101 3 7
    1.101 3 9
    1.101 4 10
    1.101 4 8
C4H6 1-Methylcyclopropene 1.084 1 2
    1.100 4 6
    1.100 5 6
    1.102 7 10
    1.099 8 10
    1.102 9 10
C4H6 Methylenecyclopropane 1.093 1 3
    1.093 1 4
    1.093 5 7
    1.093 5 8
    1.093 6 9
    1.093 6 10
C4H6 Bicyclo[1.1.0]butane 1.085 1 5
    1.085 2 6
    1.093 3 7
    1.099 3 9
    1.099 4 10
    1.093 4 8
CH3NNCH3 (Z)-1,2-Dimethyldiazene 1.095 3 5
    1.105 3 7
    1.105 3 8
    1.105 4 9
    1.105 4 10
    1.095 4 6
CH3NNCH3 (E)-1,2-Dimethyldiazene 1.103 3 5
    1.101 3 7
    1.101 3 8
    1.101 4 9
    1.101 4 10
    1.103 4 6
CH3COCH3- acetone anion 1.101 3 5
    1.142 3 7
    1.103 3 8
    1.142 4 9
    1.103 4 10
    1.101 4 6
C3H6O 2-Propen-1-ol 1.109 1 5
    1.110 1 6
    1.096 2 7
    1.091 3 8
    1.094 3 9
C3H6O Oxetane 1.097 2 5
    1.096 2 6
    1.102 3 7
    1.106 3 8
    1.102 4 9
    1.106 4 10
CH3OOCH3 dimethylperoxide 1.099 3 5
    1.105 3 6
    1.105 3 7
    1.099 4 8
    1.105 4 9
    1.105 4 10
C3H5OH Cyclopropanol 1.097 1 5
    1.089 2 6
    1.090 2 7
    1.090 3 8
    1.090 3 9
C3H6O Acetone enol 1.095 1 5
    1.101 1 6
    1.101 1 7
    1.088 3 8
    1.092 3 9
CH2SHCH2SH 1,2-Ethanedithiol 1.100 1 9
    1.100 1 10
    1.100 2 7
    1.100 2 8
CH3SSCH3 Disulfide, dimethyl 1.100 3 5
    1.098 3 6
    1.097 3 7
    1.100 4 8
    1.098 4 9
    1.097 4 10
C3H6S Thiirane, methyl- 1.100 1 5
    1.099 1 6
    1.102 1 7
    1.095 2 8
    1.094 3 9
    1.092 3 10
CH3CSCH3 Thioacetone 1.095 3 5
    1.104 3 7
    1.104 3 8
    1.104 4 9
    1.104 4 10
    1.095 4 6
CH2ClCH2OH2+ 2-chloroethanol, protonated 1.098 1 5
    1.098 1 6
    1.100 2 7
    1.100 2 8
CH3CHCHCH2 methylallyl radical 1.093 1 5
    1.089 1 6
    1.099 2 7
    1.097 3 8
    1.100 4 9
    1.105 4 10
    1.105 4 11
C3H7N Cyclopropylamine 1.100 1 2
    1.090 4 8
    1.090 4 10
    1.090 5 11
    1.090 5 9
CH7N3 triaminomethane 1.107 1 2
HOCH2CH2NH2 monoethanolamine 1.106 2 7
    1.101 2 8
    1.102 3 9
    1.114 3 10
CH3CHFCH3 2-Fluoropropane 1.106 1 3
    1.100 4 10
    1.098 4 8
    1.098 5 9
    1.100 5 11
    1.099 5 7
CH2FCH2CH3 1-Fluoropropane 1.106 1 5
    1.106 1 6
    1.102 2 7
    1.102 2 8
    1.098 3 9
    1.101 3 10
    1.101 3 11
CH3CHClCH3 Propane, 2-chloro- 1.100 2 5
    1.101 3 6
    1.100 3 10
    1.097 3 8
    1.097 4 9
    1.100 4 11
    1.101 4 7
CH2ClCH2CH3 Propane, 1-chloro- 1.097 1 5
    1.099 1 6
    1.104 2 7
    1.102 2 8
    1.098 3 9
    1.100 3 10
    1.101 3 11
CH2CHCH2CH3 1-Butene 1.099 1 6
    1.099 1 7
    1.101 1 8
    1.105 2 9
    1.102 2 10
    1.098 3 5
    1.094 4 11
    1.091 4 12
CH3CHCHCH3 2-Butene, (Z)- 1.095 1 5
    1.095 2 6
    1.099 3 7
    1.102 3 9
    1.102 3 10
    1.102 4 11
    1.102 4 12
    1.099 4 8
C4H8 methylcyclopropane 1.490 1 5
    1.102 2 10
    1.100 2 11
    1.100 2 12
    1.091 4 8
    1.493 4 5
    1.090 4 6
CH3CHCHCH3 2-Butene, (E)- 1.099 1 5
    1.099 2 6
    1.100 3 7
    1.102 3 9
    1.102 3 10
    1.102 4 11
    1.102 4 12
    1.100 4 8
CH3NHNHCH3 dimethyl hydrazine 1.099 3 7
    1.110 3 8
    1.102 3 9
    1.099 4 10
    1.110 4 11
    1.102 4 12
CH3OC2H5 Ethane, methoxy- 1.098 1 5
    1.109 1 6
    1.109 1 7
    1.112 3 8
    1.112 3 9
    1.098 4 10
    1.099 4 11
    1.099 4 12
CH3SCH2CH3 Ethane, (methylthio)- 1.099 1 2
    1.100 1 3
    1.100 1 4
    1.102 5 6
    1.102 5 7
    1.100 9 10
    1.100 9 11
    1.097 9 12
CH2CH(CH3)2 Isobutyl radical 1.117 1 3
    1.092 2 4
    1.092 2 5
    1.101 6 8
    1.100 6 9
    1.100 6 10
    1.101 7 11
    1.100 7 12
    1.100 7 13
NH2CH2CH2CH3 1-Propanamine 1.098 1 5
    1.101 1 6
    1.101 1 7
    1.104 2 8
    1.104 2 9
    1.105 3 10
    1.105 3 11
P(CH3)3 trimethylphosphine 1.102 2 5
    1.099 2 6
    1.099 2 7
    1.102 3 8
    1.099 3 9
    1.099 3 10
    1.102 4 11
    1.099 4 12
    1.099 4 13
CH3CH2CH2CH3 Butane 1.104 1 5
    1.104 1 6
    1.104 2 7
    1.104 2 8
    1.101 3 11
    4.679 3 12
    1.099 3 9
    4.176 4 10
    1.101 4 13
    1.101 4 14
C3H7NH3+ n-propylamine, protonated 1.097 1 5
    1.099 1 6
    1.099 1 7
    1.105 2 8
    1.105 2 9
    1.100 3 10
    1.100 3 11
(CH3)3NH+ protonated trimethyl amine 1.098 3 6
    1.097 3 9
    1.097 3 10
    1.097 4 11
    1.097 4 12
    1.098 4 7
CH2N4 1H-Tetrazole 1.086 1 6
CHOCOOH oxo acetic acid 1.113 1 6
C3H2O2 Propiolic acid 1.073 3 6
PF3CH2 phosphorane, trifluoromethylene- 1.087 2 6
    1.087 2 7
C3H3N2- imidizolyl anion 1.094 1 6
    1.092 4 7
    1.092 5 8
C3H3N2 imidazolyl radical 1.092 1 6
    1.091 4 7
    1.091 5 8
C3H3NO Oxazole 1.087 2 6
    1.086 4 7
    1.084 5 8
CH3NO3 Methyl nitrate 1.097 5 6
    1.100 5 7
    1.100 5 8
CH3CF3 Ethane, 1,1,1-trifluoro- 1.096 1 3
    1.096 1 4
    1.096 1 5
SiCl3CH3 methyltrichlorosilane 1.098 2 6
    1.098 2 7
    1.098 2 8
CH3CBr3 1,1,1-tribromoethane 1.099 2 6
    1.099 2 7
    1.099 2 8
C3H4N2 1H-Imidazole 1.088 2 7
    1.085 3 8
    1.087 5 9
C3H4N2 4H-Imidazole 1.093 2 6
    1.106 4 7
    1.106 4 8
    1.093 5 9
C3H4N2 2H-Imidazole 1.105 1 6
    1.105 1 7
    1.092 4 8
    1.092 5 9
C4H4N- pyrrolide anion 1.095 2 6
    1.095 3 7
    1.092 4 8
    1.092 5 9
C4H4N pyrrolide radical 1.092 2 6
    1.092 3 7
    1.087 4 8
    1.087 5 9
C3H4O2 Methyl glyoxal 1.121 1 6
    1.095 3 7
    1.101 3 8
    1.101 3 9
C3H4O2 propanedial 1.106 1 6
    1.098 1 7
    1.120 2 8
    1.120 3 9
CH3COCCH 3-butyn-2-one 1.096 1 6
    1.101 1 7
    1.101 1 8
    1.073 5 9
C2H4O3 1,2,3-trioxolane 1.097 4 6
    1.102 4 8
    1.102 5 9
    1.097 5 7
C3H4O2 propenalol 1.087 1 7
    1.105 2 8
    1.102 3 9
HOCHCCHOH allenediol 1.096 2 6
    1.096 3 7
C4H5N Pyrrole 1.086 3 7
    1.086 4 8
    1.086 5 9
    1.086 6 10
C4H5N (E)-2-Butenenitrile 1.098 1 4
    1.102 2 4
    1.102 3 4
    1.095 5 6
    1.095 7 8
C4H5N (Z)-2-Butenenitrile 1.092 3 4
    1.094 5 6
    1.099 7 8
    1.102 7 9
    1.102 7 10
C4H5N Cyclopropanecarbonitrile 1.089 1 9
    1.089 2 10
    1.089 3 10
    1.089 4 9
    1.092 5 6
CH3OCH2CN Methoxyacetonitrile 1.096 1 6
    1.106 1 7
    1.107 1 8
    1.101 3 9
    1.112 3 10
CH3SO2NH2 methanesulfonamide 1.097 1 6
    1.096 1 7
    1.096 1 8
C5H6 1,3-Cyclopentadiene 1.106 1 9
    1.106 2 9
    1.089 3 7
    1.089 4 8
    1.090 5 10
    1.090 6 11
C5H6 3-Penten-1-yne, (Z)- 1.072 1 2
    1.095 4 5
    1.094 6 7
    1.099 8 11
    1.102 9 11
    1.102 10 11
C5H6 3-Penten-1-yne, (E)- 1.102 1 2
    1.102 1 3
    1.099 1 4
    1.095 5 6
    1.098 7 8
    1.072 10 11
C5H6 Bicyclo[2.1.0]pent-2-ene 1.091 1 6
    1.091 2 7
    1.089 3 8
    1.089 4 9
    1.093 5 10
    1.095 5 11
C5H6 Cyclopropylacetylene 1.093 1 3
    1.090 4 8
    1.089 4 9
    1.090 5 10
    1.089 5 11
    1.071 6 7
C5H6 Propellane 1.092 1 6
    1.092 1 7
    1.092 3 8
    1.092 3 9
    1.092 4 10
    1.092 4 11
C4H6N+ pyrrole, protonated 1.087 2 8
    1.087 3 9
    1.089 4 10
    1.089 5 11
C4H6N+ pyrrole, beta-protonated 1.090 2 7
    1.087 3 8
    1.110 4 9
    1.110 4 11
    1.088 5 10
C4H6N+ pyrrole, alpha-protonated 1.108 2 7
    1.108 2 11
    1.092 3 8
    1.090 4 9
    1.088 5 10
CH3CH2COOH Propanoic Acid 1.103 2 6
    1.103 2 7
    1.098 3 8
    1.098 3 9
    1.098 3 10
CH2CHOCHCH2 Vinyl ether 1.092 2 6
    1.097 3 7
    1.088 4 8
    1.090 4 9
    1.088 5 10
    1.090 5 11
C2H6N2O Urea, methyl- 1.107 1 2
    1.097 1 3
    1.104 1 4
C3H6O2 1,3-Dioxolane 1.116 1 6
    1.100 1 7
    1.102 2 8
    1.103 2 11
    1.108 3 9
    1.097 3 10
C4H6O Cyclobutanone 1.101 3 8
    1.099 3 10
    1.099 4 11
    1.101 4 9
    1.097 5 6
    1.096 5 7
C4H6O Furan, 2,3-dihydro- 1.086 1 2
    1.089 3 4
    1.105 6 8
    1.100 7 8
    1.097 9 11
    1.104 10 11
C4H6O Furan, 2,5-dihydro- 1.110 2 6
    1.110 2 7
    1.090 3 10
    1.090 4 11
    1.110 5 8
    1.110 5 9
CHOCHCHCH3 2-Butenal 1.098 1 9
    1.102 1 10
    1.102 1 11
    1.100 2 8
    1.095 3 7
    1.127 4 6
C4H6O cis-2-butenal 1.122 1 6
    1.095 2 7
    1.099 3 8
    1.098 4 9
    1.103 4 10
    1.103 4 11
C2H6O2S Dimethyl sulfone 1.098 4 6
    1.097 4 8
    1.097 4 9
    1.097 5 10
    1.097 5 11
    1.098 5 7
CH2CHSCHCH2 Divinyl sulfide 1.096 2 6
    1.094 3 7
    1.091 4 8
    1.092 4 9
    1.092 5 10
    1.090 5 11
C4H6S Thiophene, 2,3-dihydro- 1.101 1 2
    1.097 1 3
    1.100 4 5
    1.108 4 6
    1.090 7 8
    1.090 9 10
C4H6S Thiophene, 2,5-dihydro- 1.103 2 6
    1.103 2 7
    1.103 3 8
    1.103 3 9
    1.093 4 10
    1.093 5 11
CH3SSSCH3 dimethyl trisulfide 1.099 4 6
    1.097 4 8
    1.099 4 9
    1.097 5 10
    1.099 5 11
    1.099 5 7
CH3CCl2CH3 Propane, 2,2-dichloro- 1.097 4 6
    1.100 4 8
    1.100 4 9
    1.100 5 10
    1.100 5 11
    1.097 5 7
C5H7 cyclopentenyl radical 1.093 1 6
    1.089 2 7
    1.089 3 8
    1.105 4 9
    1.105 4 10
    1.105 5 11
    1.105 5 12
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.105 3 6
    1.099 4 7
    1.097 4 8
    1.099 4 9
    1.099 5 10
    1.097 5 11
    1.099 5 12
CH3CH2CH2CN Butanenitrile 1.104 3 6
    1.104 3 7
    1.101 4 8
    1.101 4 9
    1.098 5 10
    1.101 5 11
    1.101 5 12
CH2CHCHClCH3 1-Butene, 3-chloro- 1.094 3 4
    1.100 5 6
    1.100 7 10
    1.098 8 10
    1.100 9 10
    1.091 1 4
    1.097 2 11
CH2ClCHCHCH3 2-Butene, 1-chloro- 1.098 1 6
    1.098 1 7
    1.097 2 8
    1.098 3 9
    1.099 4 10
    1.102 4 11
    1.102 4 12
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1.094 3 4
    1.105 5 6
    1.091 1 4
    1.097 7 9
    1.098 8 9
    1.097 2 10
    1.104 6 11
CH2CClCH2CH3 1-Butene, 2-chloro- 1.098 1 2
    1.100 1 3
    1.100 1 4
    1.104 5 6
    1.104 5 7
    1.089 8 12
    1.091 8 9
CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1.099 1 4
    1.098 3 10
    1.102 3 11
    1.102 3 12
    1.101 4 5
    1.101 4 6
    1.096 8 9
CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1.094 6 7
    1.101 8 10
    1.101 9 10
    1.098 10 12
    1.098 1 2
    1.102 1 3
    1.102 1 4
CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1.098 1 2
    1.101 1 3
    1.101 1 4
    1.105 5 6
    1.105 5 7
    1.091 8 10
    1.095 11 12
CHClCHCH2CH3 (E)-1-Chloro-1-butene 1.096 1 2
    1.092 3 5
    1.102 6 8
    1.105 7 8
    1.099 9 12
    1.100 10 12
    1.099 11 12
C5H8 1,4-Pentadiene 1.105 1 6
    1.105 1 7
    1.097 2 8
    1.097 3 9
    1.091 4 10
    1.094 4 12
    1.094 5 13
    1.091 5 11
C5H8 1,2-Pentadiene 1.105 1 6
    1.105 1 7
    1.100 2 8
    1.098 2 9
    1.100 2 10
    1.097 3 11
    1.094 5 12
    1.094 5 13
C5H8 2,3-Pentadiene 1.098 2 6
    1.098 3 7
    1.101 4 8
    1.101 4 9
    1.097 4 10
    1.101 5 11
    1.101 5 12
    1.097 5 13
C5H8 1,2-Butadiene, 3-methyl- 1.095 1 3
    1.095 1 4
    1.097 6 8
    1.103 6 10
    1.103 6 11
    1.103 7 12
    1.103 7 13
    1.097 7 9
C5H8 1-pentyne 1.071 1 6
    1.105 3 7
    1.105 3 8
    1.101 4 9
    1.101 4 10
    1.098 5 11
    1.101 5 12
    1.101 5 13
C5H8 Ethenylcyclopropane 1.093 1 6
    1.099 2 7
    1.090 3 8
    1.093 3 9
    1.090 4 10
    1.091 4 11
    1.090 5 12
    1.091 5 13
C5H8 Cyclobutane, methylene- 1.099 1 6
    1.102 1 8
    1.102 2 9
    1.099 2 7
    1.097 4 12
    1.098 4 13
    1.092 5 10
    1.092 5 11
C5H8 1,3-Pentadiene, (Z)- 1.094 1 6
    1.090 1 7
    1.096 2 8
    1.096 3 9
    1.095 4 10
    1.098 5 11
    1.102 5 12
    1.102 5 13
C5H8 1,3-Pentadiene, (E)- 1.094 1 6
    1.090 1 7
    1.098 2 8
    1.099 3 9
    1.098 4 10
    1.099 5 11
    1.103 5 12
    1.103 5 13
C3H8O2 1,3-Propanediol 1.103 1 4
    1.102 1 5
    1.106 2 10
    1.108 2 11
    1.115 3 12
    1.103 3 13
C4H8O Cyclobutanol 1.103 1 6
    1.098 2 7
    1.103 2 8
    1.098 3 9
    1.103 3 10
    1.099 4 11
    1.097 4 12
C3H8O2 Hydroperoxide, 1-methylethyl 1.100 4 5
    1.098 4 6
    1.098 4 7
    1.101 8 9
    1.099 8 10
    1.099 8 11
    1.108 12 13
C4H9N Cyclobutylamine 1.099 4 5
    1.099 4 6
    1.099 7 8
    1.099 7 9
    1.108 10 11
    1.097 12 13
    1.097 12 14
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 1.102 3 6
    1.099 3 9
    1.099 3 10
    1.099 4 11
    1.098 4 12
    1.102 4 7
    1.102 5 8
    1.098 5 13
    1.099 5 14
C5H10 Cyclopentane 1.099 1 12
    1.104 1 13
    1.101 2 6
    1.099 2 7
    1.099 3 8
    1.099 3 9
    1.102 4 10
    1.099 4 11
    1.104 5 14
    1.099 5 15
C5H10 2-Butene, 2-methyl- 1.097 1 2
    1.103 1 3
    1.103 1 4
    1.102 5 6
    1.102 5 7
    1.099 5 8
    1.097 9 10
    1.099 12 13
    1.103 12 14
    1.103 12 15
C5H10 1-Butene, 2-methyl- 1.102 1 2
    1.098 1 3
    1.103 1 4
    1.100 5 6
    1.099 5 7
    1.100 5 8
    1.101 9 10
    1.106 9 11
    1.093 13 14
    1.092 13 15
C5H10 2-Pentene, (Z)- 1.101 1 2
    1.099 1 3
    1.099 1 4
    1.102 5 6
    1.105 5 7
    1.102 8 9
    1.099 8 10
    1.102 8 11
    1.097 12 13
    1.096 14 15
C5H10 2-Pentene, (E)- 1.097 1 2
    1.098 3 4
    1.102 5 8
    1.102 6 8
    1.100 7 8
    1.106 9 11
    1.106 10 11
    1.098 12 15
    1.101 13 15
    1.101 14 15
C5H10 Cyclopropane, 1,1-dimethyl- 1.091 2 6
    1.091 2 7
    1.091 3 8
    1.091 3 9
    1.102 4 10
    1.102 4 13
    1.100 4 14
    1.100 5 15
    1.102 5 11
    1.102 5 12
C4H10O 1-Butanol 1.110 1 6
    1.110 1 7
    1.104 2 8
    1.104 2 9
    1.104 3 10
    1.104 3 11
    1.099 4 12
    1.101 4 13
    1.101 4 14
C4H10O Methyl propyl ether 1.098 1 6
    1.109 1 7
    1.109 1 8
    1.114 3 9
    1.114 3 10
    1.102 4 11
    1.102 4 12
    1.101 5 13
    1.101 5 14
    1.098 5 15
C4H10O Propane, 2-methoxy- 1.107 1 2
    1.098 1 3
    1.107 1 4
    1.099 6 7
    1.099 6 8
    1.101 6 9
    1.099 10 11
    1.101 10 12
    1.099 10 13
    1.103 14 15
C4H10O 2-Butanol, (.+/-.)- 1.104 3 4
    1.100 3 5
    1.098 3 15
    1.106 6 7
    1.103 8 9
    1.107 8 10
    1.101 11 12
    1.099 11 13
    1.098 11 14
C(CH3)3SH 2-Propanethiol, 2-methyl- 1.101 3 7
    1.100 3 8
    1.100 3 9
    1.103 4 10
    1.099 4 12
    1.100 4 13
    1.099 5 14
    1.100 5 15
    1.103 5 11
CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1.100 1 2
    1.103 1 3
    1.099 1 4
    1.100 7 8
    1.100 7 9
    1.102 7 10
    1.099 11 12
    1.103 11 13
    1.106 14 15
CH3CH(SH)CH2CH3 2-Butanethiol 1.098 3 15
    1.102 3 4
    1.102 3 5
    1.105 6 7
    1.105 8 9
    1.105 8 10
    1.101 11 12
    1.100 11 13
    1.098 11 14
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1.097 1 6
    1.099 1 7
    1.100 1 8
    1.105 3 9
    1.100 4 10
    1.101 4 12
    1.102 4 13
    1.100 5 14
    1.101 5 15
    1.099 5 11
NH(C2H5)2 diethylamine 1.116 2 7
    1.105 2 8
    1.116 3 9
    1.105 3 10
    1.098 4 11
    1.101 4 12
    1.099 4 13
    1.098 5 14
    1.101 5 15
    1.099 5 16
CH3C(NH2)HCH2CH3 2-Butanamine 1.101 4 5
    1.101 4 6
    1.099 4 7
    1.116 8 9
    1.104 10 11
    1.103 10 12
    1.099 13 14
    1.101 13 15
    1.102 13 16
C5H12 Propane, 2,2-dimethyl- 1.101 2 6
    1.101 2 7
    1.101 2 8
    1.101 3 9
    1.101 3 10
    1.101 3 11
    1.101 4 12
    1.101 4 13
    1.101 4 14
    1.101 5 15
    1.101 5 16
    1.101 5 17
NC4H12+ tetramethyl ammonium cation 1.097 2 6
    1.097 2 7
    1.097 2 8
    1.097 3 9
    1.097 3 10
    1.097 3 11
    1.097 4 12
    1.097 4 13
    1.097 4 14
    1.097 5 15
    1.097 5 16
    1.097 5 17
C6H2 hexatriyne 1.072 5 7
    1.072 6 8
C4H2N2 Fumaronitrile 1.094 1 7
    1.094 2 8
CHF2CHF2 1,1,2,2-tetrafluoroethane 1.106 1 3
    1.106 2 4
CF3CH2F 1,1,1,2-tetrafluoroethane 1.102 2 7
    1.102 2 8
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1.102 1 3
    1.102 2 4
CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1.102 1 3
    1.102 2 4
CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1.101 1 3
    1.101 2 4
C4H3ClO Furan, 2-chloro 1.085 2 7
    1.086 3 8
    1.085 4 9
C6H4 Benzyne 1.091 3 7
    1.091 4 8
    1.093 5 9
    1.093 6 10
C6H4 (Z)-Hexa-1,5-diyne-3-ene 1.094 1 5
    1.094 2 6
    1.072 7 9
    1.072 8 10
C6H4 (E)-Hexa-1,5-diyne-3-ene 1.095 1 5
    1.095 2 6
    1.072 7 9
    1.072 8 10
C2H4N4 1H-Tetrazole, 5-methyl- 1.100 3 4
    1.100 3 5
    1.096 3 6
C2H4N4 1H-Tetrazole, 1-methyl- 1.086 1 6
    1.098 7 8
    1.096 7 9
    1.098 7 10
C2H4N4 2H-Tetrazole, 2-methyl- 1.086 1 2
    1.097 7 10
    1.095 8 10
    1.097 9 10
C2H4CO3 Ethylene carbonate 1.098 5 7
    1.105 5 8
    1.098 6 9
    1.105 6 10
C4H4O2 2-Oxetanone, 4-methylene- 1.089 1 2
    1.088 1 3
    1.098 7 8
    1.098 7 9
C2H4O4 Formic acid dimer 1.108 1 7
    1.108 2 8
C3H4S3 1,3-Dithiolane-2-thione 1.100 1 10
    1.100 2 8
    1.100 7 8
    1.100 9 10
C3H4O2S 2H-Thiete-1,1-dioxide 1.088 4 5
    1.091 6 7
    1.099 8 9
    1.099 8 10
C6H5- phenyl anion 1.107 2 7
    1.107 3 8
    1.102 4 9
    1.102 5 10
    1.095 6 11
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1.092 1 3
    1.097 2 3
    1.092 4 6
    1.097 5 6
    1.085 8 9
C2H5NO3 Nitric acid, ethyl ester 1.102 5 7
    1.102 5 8
    1.098 6 9
    1.098 6 10
    1.098 6 11
C4H5NO Isoxazole, 5-methyl- 1.100 1 2
    1.096 1 3
    1.100 1 4
    1.089 8 9
    1.085 10 11
C4H5NO 3-Methylisoxazole 1.099 1 2
    1.097 1 3
    1.099 1 4
    1.087 5 11
    1.085 9 10
C4H5NS 4-Methylthiazole 1.090 1 3
    1.100 4 7
    1.097 5 7
    1.100 6 7
    1.087 10 11
C3H5ClO2 Carbonochloridic acid, ethyl ester 1.101 2 4
    1.101 3 4
    1.098 5 8
    1.098 6 8
    1.098 7 8
C6H6 Benzvalene 1.088 1 7
    1.088 2 8
    1.090 3 9
    1.090 4 10
    1.088 5 11
    1.088 6 12
C6H6 Hexa-1,5-diene-3-yne 1.097 3 7
    1.097 4 8
    1.091 5 9
    1.090 5 10
    1.091 6 11
    1.090 6 12
C6H6 2,4-Hexadiyne 1.102 5 7
    1.102 5 8
    1.102 5 9
    1.102 6 10
    1.102 6 11
    1.102 6 12
C6H6 Trimethylenecycopropane 1.091 4 7
    1.091 4 8
    1.091 5 9
    1.091 5 10
    1.091 6 11
    1.091 6 12
C6H6 1,2,4,5-Hexatetraene 1.096 1 7
    1.096 2 8
    1.095 5 9
    1.095 5 10
    1.095 6 11
    1.095 6 12
C6H6 Fulvene 1.092 2 7
    1.092 2 8
    1.088 3 9
    1.088 4 10
    1.090 5 11
    1.090 6 12
C4H6N2 1H-Imidazole, 2-methyl- 1.101 1 2
    1.096 1 3
    1.101 1 4
    1.087 9 10
    1.085 11 12
C5H6N+ Pyridinium 1.091 2 8
    1.091 3 9
    1.091 4 10
    1.091 5 11
    1.092 6 12
C4H6O2 Crotonic Acid 1.093 2 7
    1.097 3 8
    1.098 4 9
    1.102 4 10
    1.102 4 11
C3H6O3 1,3,5-Trioxane 1.097 1 7
    1.118 1 8
    1.097 2 9
    1.118 2 10
    1.097 3 11
    1.118 3 12
C4H6O2 2,3-Butanedione 1.095 3 7
    1.101 3 9
    1.101 3 10
    1.101 4 11
    1.101 4 12
    1.095 4 8
C5H6O 2-methylfuran 1.085 3 7
    1.086 4 8
    1.086 5 9
    1.097 6 10
    1.101 6 11
    1.101 6 12
C5H6O Pentadienal 1.127 1 7
    1.095 3 8
    1.100 4 9
    1.096 5 10
    1.093 6 11
    1.090 6 12
C5H6O 3-Methylfuran 1.086 2 7
    1.085 3 8
    1.087 5 9
    1.098 6 10
    1.100 6 11
    1.100 6 12
C2H6N2O2 Dimethylnitroamine 1.105 3 6
    1.098 4 6
    1.095 5 6
    1.105 7 10
    1.095 8 10
    1.098 9 10
C2H6N2O2 (E)-Azodioxymethane 1.093 5 7
    1.100 5 8
    1.100 5 9
    1.093 6 10
    1.100 6 11
    1.100 6 12
C3H6S3 1,3,5-Trithiane 1.104 1 7
    1.098 1 10
    1.098 2 11
    1.104 2 8
    1.104 3 9
    1.098 3 12
C5H6S Thiophene, 2-methyl- 1.090 1 2
    1.091 3 4
    1.087 6 7
    1.098 9 12
    1.101 10 12
    1.101 11 12
C2H6O3S Sulfurous acid, dimethyl ester 1.097 5 7
    1.101 5 9
    1.103 5 10
    1.101 6 11
    1.098 6 12
    1.096 6 8
C5H6S Thiophene, 3-methyl- 1.091 1 2
    1.087 5 6
    1.098 8 11
    1.101 9 11
    1.101 10 11
    1.088 4 12
C4H6OS Dihydro-3-(2H)-thiophenone 1.099 2 3
    1.105 2 4
    1.101 5 6
    1.097 5 7
    1.098 8 10
    1.104 8 12
C4H6OS Dihydro-2-(3H)-thiophenone 1.098 1 2
    1.105 1 3
    1.100 4 5
    1.101 4 6
    1.101 7 8
    1.097 7 9
C4H6OS Vinyl sulfoxide 1.093 3 7
    1.093 4 8
    1.090 5 9
    1.096 5 11
    1.096 6 12
    1.090 6 10
C3H6S3 Carbonotrithioic acid, dimethyl ester 1.098 5 7
    1.098 5 9
    1.098 5 10
    1.098 6 11
    1.098 6 12
    1.098 6 8
C4H6OS 4,5-dihydrothiophene-3-ol 1.088 2 7
    1.104 4 8
    1.108 4 10
    1.101 5 11
    1.096 5 9
C4H6OS 2,5-dihydrothiophene-3-ol 1.102 2 7
    1.102 2 10
    1.094 4 8
    1.103 5 9
    1.103 5 11
C4H6OS 4,5-dihydrothiophene-2-ol 1.091 3 7
    1.101 4 8
    1.108 4 10
    1.097 5 11
    1.101 5 9
C4H6OS 2,3-dihydrothiophene-2-ol 1.106 2 7
    1.109 3 8
    1.100 3 11
    1.090 4 9
    1.090 5 10
C6H7+ benzene, protonated 1.119 1 7
    1.119 1 8
    1.093 2 9
    1.093 3 10
    1.091 4 11
    1.091 5 12
    1.095 6 13
C5H7N Cyclobutanecarbonitrile 1.102 3 7
    1.100 4 8
    1.096 4 9
    1.099 5 10
    1.097 5 11
    1.099 6 12
    1.097 6 13
C5H7N (E)-3-Pentenenitrile 1.102 1 4
    1.102 2 4
    1.099 3 4
    1.098 5 6
    1.096 7 8
    1.103 9 12
    1.105 9 13
C5H7N (Z)-2-Pentenenitrile 1.093 3 4
    1.096 5 6
    1.102 7 8
    1.105 7 9
    1.099 10 11
    1.100 10 12
    1.098 10 13
C5H7N (E)-2-Pentenenitrile 1.095 3 4
    1.095 5 6
    1.106 7 9
    1.106 8 9
    1.097 10 13
    1.100 11 13
    1.100 12 13
CH3CH(CH3)ONO Isopropyl nitrite 1.106 1 2
    1.099 3 6
    1.100 4 6
    1.098 5 6
    1.099 7 10
    1.098 8 10
    1.100 9 10
C3H7ONO Propyl nitrite 1.097 1 7
    1.100 1 8
    1.098 1 9
    1.101 2 10
    1.101 2 11
    1.100 3 12
    1.101 3 13
C4H7NO 2-Pyrrolidinone 1.103 3 8
    1.097 3 9
    1.097 4 10
    1.100 4 11
    1.107 5 12
    1.100 5 13
C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1.100 1 11
    1.099 1 12
    1.094 1 13
    1.099 2 7
    1.101 2 8
    1.102 3 9
    1.101 3 10
C4H7NO Ethoxyacetonitrile 1.098 1 7
    1.098 1 8
    1.098 1 9
    1.111 2 10
    1.111 2 11
    1.113 4 12
    1.113 4 13
C6H8 1,4-Cyclohexadiene 1.108 1 11
    1.108 1 13
    1.108 2 14
    1.108 2 12
    1.094 3 10
    1.094 4 9
    1.094 5 8
    1.094 6 7
C6H8 Bicyclo[3.1.0]hex-2-ene 1.090 1 7
    1.105 2 8
    1.104 2 9
    1.091 3 10
    1.093 4 11
    1.091 4 12
    1.091 5 13
    1.091 6 14
C6H8 (E)-hexa-1,3,5-triene 1.098 1 8
    1.098 2 7
    1.097 3 9
    1.097 4 10
    1.090 5 11
    1.093 5 14
    1.090 6 12
    1.093 6 13
C6H8 Bicyclo[2.1.1]hex-2-ene 1.088 1 7
    1.088 2 8
    1.096 3 9
    1.096 4 10
    1.101 5 14
    1.099 5 11
    1.099 6 12
    1.101 6 13
C6H8 3-Methylenecyclopentene 1.100 1 2
    1.100 1 3
    1.103 4 5
    1.103 4 6
    1.091 7 8
    1.092 7 9
    1.091 11 12
    1.092 13 14
C6H8 (Z)-hexa-1,3,5-triene 1.096 1 7
    1.096 2 8
    1.096 3 9
    1.096 4 10
    1.094 5 11
    1.090 5 13
    1.090 6 14
    1.094 6 12
C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1.101 3 11
    1.101 3 12
    1.101 4 13
    1.101 4 14
    1.101 5 9
    1.101 5 10
    1.101 6 7
    1.101 6 8
C6H8 (Z)-hexa-2,3,4-triene 1.097 1 7
    1.102 2 7
    1.102 3 7
    1.097 4 8
    1.102 5 8
    1.102 6 8
    1.098 9 13
    1.098 10 14
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1.101 5 9
    1.100 5 11
    1.102 5 13
    1.102 6 14
    1.100 6 12
    1.101 6 10
C5H8O Cyclopentanone 1.098 3 9
    1.105 3 7
    1.105 4 8
    1.098 4 10
    1.098 5 11
    1.103 5 13
    1.103 6 14
    1.098 6 12
C4H8O2 Ethyl acetate 1.094 1 7
    1.099 1 8
    1.099 1 9
    1.102 5 10
    1.102 5 11
    1.098 6 12
    1.099 6 13
    1.099 6 14
C4H8O2 1,3-Dioxolane, 2-methyl- 1.097 1 2
    1.097 1 3
    1.098 1 4
    1.118 5 6
    1.097 9 10
    1.108 9 11
    1.103 12 13
    1.103 12 14
C4H8O2 1,3-Dioxane 1.098 1 7
    1.119 1 8
    1.099 4 9
    1.113 4 10
    1.099 5 11
    1.113 5 12
    1.101 6 13
    1.101 6 14
N(CH3)2CONH2 Urea, N,N-dimethyl- 1.103 7 10
    1.104 8 10
    1.098 9 10
    1.108 11 14
    1.101 12 14
    1.100 13 14
NH2CONHC2H5 Urea, ethyl- 1.100 1 2
    1.097 1 3
    1.100 1 4
    1.109 5 6
    1.107 5 7
C5H8O Methyl cyclopropyl ketone 1.095 3 7
    1.101 3 8
    1.101 3 9
    1.091 4 10
    1.091 5 11
    1.089 5 12
    1.091 6 13
    1.089 6 14
C4H8O2 Ethene, 1,1-dimethoxy- 1.086 1 3
    1.086 1 4
    1.096 7 9
    1.104 7 11
    1.104 7 12
    1.104 8 13
    1.104 8 14
    1.096 8 10
C5H8O Furan, 2,3-dihydro-5-methyl- 1.098 1 2
    1.105 1 3
    1.100 5 6
    1.106 5 7
    1.087 8 9
    1.101 10 11
    1.096 10 12
    1.101 10 13
C3H8O2S (Methylsulfonyl)ethane 1.099 1 2
    1.098 1 3
    1.100 1 4
    1.102 5 6
    1.100 5 7
    1.096 8 9
    1.097 8 10
    1.097 8 11
C4H8OS s-Ethyl thioacetate 1.100 4 7
    1.096 5 7
    1.100 6 7
    1.100 8 10
    1.100 9 10
    1.099 11 14
    1.099 12 14
    1.099 13 14
C4H8Cl2 Butane, 1,2-dichloro- 1.104 1 8
    1.096 2 4
    1.099 3 4
    1.102 5 7
    1.100 9 12
    1.098 10 12
    1.101 11 12
    1.104 8 13
C4H8Cl2 Butane, 1,3-dichloro- 1.100 1 2
    1.097 1 3
    1.101 1 4
    1.102 5 6
    1.104 8 9
    1.103 8 10
    1.099 11 12
    1.098 11 13
C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1.097 3 7
    1.099 3 10
    1.100 3 11
    1.100 4 12
    1.097 4 8
    1.099 4 9
    1.102 5 14
    1.102 6 13
C4H8O2 Butanoic acid 1.100 2 7
    1.106 2 8
    1.102 3 9
    1.101 3 10
    1.098 4 11
    1.101 4 12
    1.101 4 13
C5H9N Propanenitrile, 2,2-dimethyl- 1.100 3 7
    1.099 3 10
    1.099 3 11
    1.099 4 12
    1.099 4 13
    1.100 4 8
    1.100 5 9
    1.099 5 14
    1.099 5 15
C5H9N 1,2,3,6-Tetrahydropyridine 1.095 1 2
    1.094 3 4
    1.104 5 7
    1.107 6 7
    1.105 8 10
    1.101 9 10
    1.103 11 13
    1.110 12 13
C5H9N Butanenitrile, 2-methyl- 1.100 3 4
    1.097 3 5
    1.098 3 6
    1.101 7 8
    1.098 7 9
    1.099 7 10
    1.103 11 12
    1.101 11 13
    1.107 14 15
C4H9NO Butanamide 1.101 1 2
    1.099 1 3
    1.101 1 4
    1.102 5 6
    1.101 5 7
    1.104 8 9
    1.106 8 10
C4H9NO Propanamide, 2-methyl- 1.099 1 2
    1.100 1 3
    1.099 1 4
    1.099 5 15
    1.099 5 6
    1.100 5 7
    1.105 8 9
C4H9ClO 1-Chloro-2-ethoxyethane 1.097 1 8
    1.097 1 9
    1.111 3 10
    1.111 3 11
    1.099 4 12
    1.099 4 13
    1.098 4 7
    1.111 5 14
    1.111 5 15
C6H10 1,5-Hexadiene 1.106 1 7
    1.103 1 8
    1.106 2 9
    1.103 2 10
    1.098 3 11
    1.098 4 12
    1.091 5 13
    1.094 5 14
    1.091 6 15
    1.094 6 16
C6H10 1-Hexyne 1.099 1 2
    1.101 1 3
    1.101 1 4
    1.104 5 6
    1.104 5 7
    1.103 8 9
    1.103 8 10
    1.105 11 12
    1.105 11 13
    1.071 14 15
C6H10 Cyclopentene, 1-methyl- 1.093 2 3
    1.103 4 7
    1.103 5 7
    1.098 6 7
    1.107 8 10
    1.102 9 10
    1.101 11 13
    1.098 12 13
    1.107 14 16
    1.101 15 16
C6H10 2-Hexyne 1.098 1 7
    1.101 1 9
    1.101 1 10
    1.101 2 8
    1.101 2 15
    1.101 2 16
    1.106 3 13
    1.106 3 14
    1.102 5 11
    1.102 5 12
C6H10 1-Butyne, 3,3-dimethyl- 1.099 3 11
    1.099 3 12
    1.101 3 8
    1.101 4 9
    1.099 4 13
    1.099 4 14
    1.099 5 15
    1.099 5 16
    1.101 5 10
    1.072 6 7
C6H10 3-Hexyne 1.104 3 7
    1.104 3 8
    1.104 4 9
    1.104 4 10
    1.099 5 11
    1.098 5 12
    1.098 5 13
    1.099 6 14
    1.098 6 15
    1.098 6 16
C6H10 Cyclopentene, 3-methyl- 1.093 1 2
    1.092 3 4
    1.106 5 7
    1.101 6 7
    1.099 8 10
    1.104 9 10
    1.110 11 12
    1.100 13 16
    1.100 14 16
    1.101 15 16
C6H10 Cyclopentene, 4-methyl- 1.091 1 2
    1.091 3 4
    1.109 5 7
    1.101 6 7
    1.101 8 10
    1.109 9 10
    1.105 11 12
    1.100 13 16
    1.100 14 16
    1.102 15 16
C6H10 2,4-Hexadiene, (E,Z)- 1.099 1 2
    1.103 1 3
    1.103 1 4
    1.098 5 6
    1.102 5 7
    1.102 5 8
    1.095 9 10
    1.097 11 12
    1.098 13 14
    1.098 15 16
C6H10 2,4-Hexadiene, (E,E)- 1.103 1 9
    1.103 1 10
    1.099 1 7
    1.099 2 8
    1.103 2 11
    1.103 2 12
    1.099 3 13
    1.099 4 14
    1.098 5 15
    1.098 6 16
C6H10 2,4-Hexadiene, (Z,Z)- 1.095 1 2
    1.095 3 4
    1.095 5 6
    1.095 7 8
    1.098 9 12
    1.102 10 12
    1.102 11 12
    1.098 13 16
    1.102 14 16
    1.102 15 16
C6H10 1,4-Hexadiene, (Z)- 1.102 1 2
    1.099 1 3
    1.102 1 4
    1.096 5 6
    1.096 7 8
    1.105 9 10
    1.107 9 11
    1.096 12 13
    1.091 14 15
    1.094 14 16
C6H10 1,4-Hexadiene, (E)- 1.102 1 2
    1.099 1 3
    1.102 1 4
    1.099 5 6
    1.099 7 8
    1.106 9 10
    1.107 9 11
    1.096 12 13
    1.091 14 15
    1.094 14 16
C6H10 1,3-Hexadiene, (Z)- 1.096 1 2
    1.098 3 4
    1.092 5 6
    1.090 7 9
    1.094 8 9
    1.107 10 12
    1.107 11 12
    1.099 13 16
    1.099 14 16
    1.099 15 16
C6H10 1,3-Hexadiene, (E)- 1.090 1 3
    1.093 2 3
    1.097 4 5
    1.098 6 7
    1.098 8 9
    1.106 10 12
    1.106 11 12
    1.098 13 16
    1.100 14 16
    1.100 15 16
C5H10O 2-methylbutyraldehyde 1.127 1 7
    1.112 2 8
    1.104 3 9
    1.104 3 10
    1.099 4 11
    1.100 4 12
    1.101 4 13
    1.101 5 14
    1.098 5 15
    1.098 5 16
C4H10O2 1,1-Dimethoxyethane 1.107 3 7
    1.109 3 11
    1.097 3 9
    1.097 4 10
    1.109 4 12
    1.107 4 8
    1.124 5 13
    1.099 6 14
    1.099 6 15
    1.099 6 16
C5H10O 2-Butanone, 3-methyl- 1.102 3 6
    1.095 4 6
    1.101 5 6
    1.102 7 8
    1.100 9 16
    1.099 10 15
    1.101 11 16
    1.102 12 15
    1.100 13 15
    1.100 14 16
C5H10O Oxetane, 3,3-dimethyl- 1.101 1 2
    1.101 1 3
    1.100 1 4
    1.101 5 6
    1.101 5 7
    1.101 5 8
    1.103 10 12
    1.108 10 14
    1.108 11 15
    1.103 11 13
C4H10S2 1,4-Butanedithiol 1.100 3 15
    1.100 3 16
    1.100 4 13
    1.100 4 14
    1.104 5 9
    1.104 5 10
    1.104 6 11
    1.104 6 12
C5H10S 2H-Thiopyran, tetrahydro- 1.101 2 7
    1.107 2 8
    1.103 3 11
    1.103 3 13
    1.103 4 14
    1.103 4 12
    1.104 5 9
    1.099 5 16
    1.104 6 10
    1.099 6 15
C5H10S Cyclopentanethiol 1.098 1 3
    1.101 2 3
    1.099 4 6
    1.099 5 6
    1.104 7 9
    1.098 8 9
    1.100 10 12
    1.103 11 12
    1.103 13 14
C5H10S Thiophene, tetrahydro-2-methyl- 1.100 1 2
    1.101 1 3
    1.099 1 4
    1.098 6 7
    1.100 6 8
    1.103 9 10
    1.102 11 12
    1.101 11 13
    1.102 14 15
    1.105 14 16
C5H10S Thiophene, tetrahydro-3-methyl- 1.102 2 3
    1.100 2 4
    1.099 2 5
    1.099 6 7
    1.099 6 8
    1.104 9 10
    1.097 11 12
    1.100 11 13
    1.102 14 15
    1.102 14 16
C5H10S 3-Ethylthio-1-propene 1.090 1 3
    1.094 2 3
    1.096 4 5
    1.105 6 8
    1.105 7 8
    1.102 10 12
    1.102 11 12
    1.099 13 16
    1.099 14 16
    1.099 15 16
C5H11N Cyclopentanamine 1.115 2 3
    1.099 6 11
    1.100 6 12
    1.100 7 13
    1.099 7 10
    1.101 8 16
    1.104 8 14
    1.104 9 15
    1.101 9 17
C4H11NO Diethylhydroxylamine 1.098 4 8
    1.098 4 16
    1.099 4 14
    1.099 5 15
    1.098 5 17
    1.098 5 9
    1.102 6 13
    1.121 6 11
    1.102 7 12
    1.121 7 10
C5H11Cl Pentane, 1-chloro- 1.099 1 8
    1.099 1 9
    1.103 3 10
    1.103 3 11
    1.106 4 12
    1.106 4 13
    1.104 5 14
    1.104 5 15
    1.099 6 7
    1.101 6 16
    1.101 6 17
C6H12 2,3-dimethylbut-1-ene 1.093 1 7
    1.093 1 8
    1.104 3 9
    1.098 4 10
    1.102 4 11
    1.102 4 12
    1.100 5 13
    1.099 5 14
    1.101 5 15
    1.100 6 16
    1.099 6 17
    1.101 6 18
C6H12 hex-1-ene 1.094 1 7
    1.091 1 8
    1.098 2 9
    1.107 3 10
    1.104 3 11
    1.104 4 12
    1.106 4 13
    1.104 5 14
    1.104 5 15
    1.099 6 16
    1.101 6 17
    1.101 6 18
C6H12 (E)-3-methylpent-2-ene 1.102 1 2
    1.102 1 3
    1.099 1 4
    1.097 5 6
    1.103 5 7
    1.103 5 8
    1.100 9 10
    1.100 9 11
    1.099 9 18
    1.107 12 13
    1.102 12 14
    1.098 15 16
C6H12 (Z)-3-methylpent-2-ene 1.100 1 2
    1.099 1 3
    1.100 1 4
    1.105 5 6
    1.101 5 7
    1.098 8 9
    1.103 8 10
    1.103 8 11
    1.102 12 13
    1.102 12 14
    1.099 12 15
    1.098 17 18
C6H12 (1r,3r)-1,3-dimethylcyclobutane 1.100 1 7
    1.099 1 8
    1.100 2 9
    1.099 2 10
    1.100 3 11
    1.099 4 12
    1.100 5 13
    1.100 5 15
    1.100 5 16
    1.099 6 17
    1.099 6 18
    1.101 6 14
C6H12 Ethylcyclobutane 1.101 1 2
    1.099 1 3
    1.101 1 4
    1.104 5 6
    1.106 5 7
    1.098 8 9
    1.099 8 10
    1.099 11 12
    1.101 11 13
    1.103 14 15
    1.100 16 17
    1.099 16 18
C6H12 (Z)-hex-3-ene 1.097 1 7
    1.097 2 8
    1.102 3 9
    1.105 3 11
    1.105 4 12
    1.102 4 10
    1.099 5 13
    1.099 5 14
    1.101 5 15
    1.099 6 16
    1.099 6 17
    1.101 6 18
C6H12 (Z)-hex-2-ene 1.098 1 7
    1.102 1 8
    1.102 1 9
    1.096 2 10
    1.097 3 11
    1.103 4 12
    1.107 4 13
    1.103 5 14
    1.104 5 15
    1.099 6 16
    1.101 6 17
    1.101 6 18
C6H12 (E)-hex-3-ene 1.100 1 7
    1.100 2 8
    1.105 3 9
    1.103 3 10
    1.105 4 11
    1.103 4 12
    1.099 5 13
    1.099 5 14
    1.101 5 15
    1.099 6 16
    1.099 6 17
    1.101 6 18
C4H6(CH3)2 1,1-dimethylcyclobutane 1.099 2 7
    1.097 2 8
    1.100 3 9
    1.101 3 11
    1.101 4 12
    1.100 4 10
    1.101 5 15
    1.101 5 16
    1.101 5 13
    1.101 6 14
    1.102 6 17
    1.102 6 18
C4H12N2 2-Methyl-1,2-propanediamine 1.107 2 10
    1.107 3 10
    1.103 11 13
    1.101 11 16
    1.099 11 17
    1.099 12 18
    1.103 12 14
    1.101 12 15
C4H12N2 1,2-Butanediamine 1.099 4 5
    1.102 4 6
    1.102 4 7
    1.103 11 12
    1.102 11 13
    1.114 14 15
    1.104 14 16
    1.113 17 18
C5H12O 3-Pentanol 1.115 1 7
    1.103 2 8
    1.104 2 9
    1.104 3 10
    1.103 3 11
    1.098 4 12
    1.101 4 13
    1.099 4 14
    1.098 5 15
    1.103 5 16
    1.102 5 17
C5H12O 2-Butanol, 3-methyl- 1.100 1 2
    1.098 1 3
    1.103 1 4
    1.099 5 6
    1.102 5 7
    1.101 5 8
    1.115 11 12
    1.107 13 14
    1.103 15 16
    1.099 15 17
    1.099 15 18
C5H12O Butane, 1-methoxy- 1.099 1 8
    1.101 1 9
    1.101 1 10
    1.104 2 11
    1.104 2 12
    1.098 3 7
    1.110 3 13
    1.110 3 14
    1.114 5 17
    1.114 5 18
    1.104 6 15
    1.104 6 16
C5H12O Propane, 1-ethoxy- 1.098 1 2
    1.099 1 3
    1.099 1 4
    1.112 5 6
    1.112 5 7
    1.114 9 10
    1.114 9 11
    1.102 12 13
    1.102 12 14
    1.101 15 16
    1.101 15 17
    1.098 15 18
C5H12O Propane, 2-methoxy-2-methyl- 1.099 3 17
    1.099 3 18
    1.099 3 6
    1.098 4 5
    1.107 4 9
    1.107 4 10
    1.100 7 12
    1.099 7 13
    1.100 7 15
    1.100 8 16
    1.099 8 14
    1.100 8 11
C5H12O 2-Pentanol 1.100 1 2
    1.101 1 3
    1.101 1 4
    1.113 7 8
    1.105 9 10
    1.103 9 18
    1.099 11 12
    1.101 11 13
    1.101 11 14
    1.105 15 16
    1.104 15 17
C5H12S 1-Butanethiol, 3-methyl- 1.105 1 2
    1.100 5 9
    1.100 5 10
    1.104 6 11
    1.104 6 12
    1.100 7 17
    1.100 7 14
    1.102 7 15
    1.102 8 16
    1.100 8 18
    1.100 8 13
C5H12S Butane, 1-(methylthio)- 1.099 1 8
    1.101 1 9
    1.101 1 10
    1.104 2 11
    1.104 2 12
    1.097 3 7
    1.100 3 13
    1.100 3 14
    1.104 5 17
    1.104 5 18
    1.105 6 15
    1.105 6 16
C5H12S 1-Propanethiol, 2,2-dimethyl- 1.101 2 3
    1.101 2 17
    1.101 2 18
    1.102 6 9
    1.100 6 10
    1.100 7 11
    1.102 7 13
    1.101 7 15
    1.101 8 16
    1.100 8 14
    1.100 8 12
C5H12S 1-Butanethiol, 2-methyl- 1.101 1 2
    1.103 1 3
    1.100 1 4
    1.103 7 8
    1.098 7 9
    1.107 10 11
    1.099 12 13
    1.100 12 14
    1.101 12 15
    1.103 16 17
    1.106 16 18
C5H12S 2-Butanethiol, 3-methyl- 1.099 1 2
    1.100 1 3
    1.103 1 4
    1.101 5 6
    1.099 5 7
    1.101 5 8
    1.105 11 12
    1.107 13 14
    1.103 15 16
    1.098 15 17
    1.099 15 18
C5H12S Ethyl propyl sulfide 1.099 1 2
    1.099 1 3
    1.099 1 4
    1.102 5 6
    1.102 5 7
    1.104 9 10
    1.104 9 11
    1.103 12 13
    1.103 12 14
    1.101 15 16
    1.101 15 17
    1.099 15 18
C5H12S Propane, 2-(ethylthio)- 1.099 1 7
    1.100 1 11
    1.100 1 12
    1.102 2 13
    1.102 2 14
    1.101 3 15
    1.101 3 17
    1.098 3 9
    1.098 4 10
    1.101 4 18
    1.101 4 16
    1.103 6 8
C5H12S Propane, 2-methyl-2-(methylthio)- 1.100 3 17
    1.100 3 18
    1.101 3 6
    1.097 4 5
    1.100 4 9
    1.100 4 10
    1.099 7 12
    1.103 7 13
    1.101 7 15
    1.101 8 16
    1.103 8 14
    1.099 8 11
CF3CHF2 pentafluoroethane 1.106 2 8
C5H4O2 4-Cyclopentene-1,3-dione 1.101 1 8
    1.101 1 9
    1.091 4 10
    1.091 5 11
C5H4O2 furfural 1.086 2 8
    1.086 3 9
    1.086 5 10
    1.122 6 11
C5H5NO 4-Pyridinol 1.096 2 8
    1.094 3 9
    1.091 5 10
    1.096 6 11
C5H5NO 3(2H)-Pyridinone 1.106 2 8
    1.108 2 12
    1.093 4 9
    1.094 5 10
    1.099 6 11
C5H5NO 3(6H)-Pyridinone 1.101 2 8
    1.093 4 9
    1.096 5 10
    1.110 6 11
    1.110 6 12
C5H5NO 3(4H)-Pyridinone 1.099 2 8
    1.109 4 9
    1.105 4 12
    1.093 5 10
    1.093 6 11
C5H5NO 2(5H)-Pyridinone 1.092 3 8
    1.094 4 9
    1.109 5 10
    1.109 5 12
    1.103 6 11
C5H5NO 2(3H)-Pyridinone 1.101 3 8
    1.110 3 12
    1.093 4 9
    1.091 5 10
    1.101 6 11
C5H5NO 4(3H)-Pryidinone 1.100 2 8
    1.102 3 9
    1.111 3 12
    1.092 5 10
    1.095 6 11
C5H5NO 4(1H)-Pryidinone 1.091 2 8
    1.091 3 9
    1.091 5 10
    1.091 6 11
C5H5NO 2(1H)-Pyridinone 1.090 3 8
    1.093 4 9
    1.088 5 10
    1.091 6 11
C6H5F Fluorobenzene 1.091 3 8
    1.091 4 9
    1.092 5 10
    1.092 6 11
    1.091 7 12
C6H6O 2,5-Cyclohexadienone 1.109 2 12
    1.109 2 13
    1.093 3 8
    1.093 4 9
    1.094 5 10
    1.094 6 11
C6H6O 2,4-Cyclohexadienone 1.092 2 8
    1.094 3 9
    1.092 4 10
    1.093 5 11
    1.105 6 12
    1.108 6 13
C6H5CH2 benzyl radical 1.093 2 8
    1.092 3 9
    1.091 4 10
    1.092 5 11
    1.093 6 12
    1.091 7 13
    1.091 7 14
C7H7+ cycloheptatrienyl cation 1.095 1 8
    1.095 2 9
    1.095 3 10
    1.095 4 11
    1.095 5 12
    1.095 6 13
    1.095 7 14
HO2CCHNH2CH2OH Serine 1.103 4 9
    1.107 5 10
    1.098 5 11
C5H8O2 Acetylacetone 1.097 1 8
    1.097 1 9
    1.095 4 10
    1.104 4 11
    1.101 4 12
    1.095 5 13
    1.104 5 14
    1.101 5 15
C7H10 Norbornene 1.099 1 8
    1.102 1 9
    1.097 2 10
    1.097 3 11
    1.091 4 12
    1.091 5 13
    1.100 6 14
    1.098 7 17
C6H12O Oxepane 1.102 2 8
    1.111 2 9
    1.102 3 10
    1.104 3 11
    1.104 4 12
    1.101 4 13
    1.102 5 14
    1.106 5 15
    1.104 6 16
    1.103 6 17
    1.109 7 18
    1.103 7 19
C7H14 cycloheptane 1.103 1 8
    1.103 1 9
    1.105 2 10
    1.102 2 12
    1.102 3 13
    1.105 3 11
    1.102 4 14
    1.106 4 16
    1.106 5 17
    1.102 5 15
    1.106 6 18
    1.103 6 20
    1.103 7 21
    1.106 7 19
C3H7OC3H7 di-n-propyl ether 1.114 2 8
    1.111 2 9
    1.114 3 10
    1.111 3 11
    1.103 4 12
    1.102 4 13
    1.103 5 14
    1.102 5 15
    1.098 6 16
    1.099 6 17
    1.101 6 18
    1.098 7 19
    1.099 7 20
    1.101 7 21
C6H15N triethylamine 1.101 2 8
    1.119 2 9
    1.101 3 10
    1.119 3 11
    1.101 4 12
    1.119 4 13
    1.100 5 14
    1.099 5 15
    1.099 5 16
    1.099 6 17
    1.099 6 18
    1.099 6 19
    1.099 7 20
    1.099 7 21
    1.099 7 22
C7H16 3-methylhexane 1.109 1 2
    1.104 3 9
    1.099 3 10
    1.099 3 11
    1.106 4 12
    1.104 4 13
    1.106 5 14
    1.108 5 15
    1.099 6 16
    1.100 6 17
    1.101 6 18
    1.103 7 19
    1.105 7 20
    1.099 8 21
    1.101 8 22
    1.101 8 23
C7H16 2-methylhexane 1.100 1 8
    1.100 1 9
    1.103 1 10
    1.107 2 11
    1.108 3 12
    1.106 3 13
    1.107 4 14
    1.105 4 15
    1.104 5 16
    1.104 5 17
    1.099 6 18
    1.101 6 19
    1.101 6 20
    1.103 7 21
    1.099 7 22
    1.100 7 23
C6H4F2 1,4-difluorobenzene 1.091 3 9
    1.091 4 10
    1.091 5 11
    1.091 6 12
C6H4Cl2 1,2-dichlorobenzene 1.091 3 9
    1.091 4 10
    1.091 5 11
    1.091 6 12
C6H4Cl2 1,4-dichlorobenzene 1.091 3 9
    1.091 4 10
    1.091 5 11
    1.091 6 12
C6H4Cl2 1,3-dichlorobenzene 1.092 1 9
    1.090 2 10
    1.090 3 11
    1.090 6 12
C6H5NO nitrosobenzene 1.094 2 9
    1.092 3 10
    1.092 4 11
    1.091 5 12
    1.093 6 13
C8H6 Pentalene 1.090 1 9
    1.089 2 10
    1.088 3 11
    1.090 4 12
    1.089 5 13
    1.088 6 14
C6H5CCH phenylacetylene 1.091 3 10
    1.091 4 11
    1.092 5 12
    1.092 6 13
    1.092 7 14
    1.072 8 9
C8H6 benzocyclobutadiene 1.092 1 9
    1.092 2 10
    1.092 3 11
    1.092 4 12
    1.089 5 13
    1.089 6 14
C8H6 Calicene 1.086 3 9
    1.086 4 10
    1.088 5 11
    1.088 6 12
    1.089 7 13
    1.089 8 14
C8H8 cyclooctatetraene 1.097 1 9
    1.097 2 10
    1.097 3 11
    1.097 4 12
    1.097 5 13
    1.097 6 14
    1.097 7 15
    1.097 8 16
C5H9NO2 Proline 1.104 1 9
    1.096 2 10
    1.097 2 11
    1.097 3 12
    1.097 3 13
    1.098 4 14
    1.110 4 15
C6H12O2 Methyl pivalate 1.099 1 9
    1.099 1 10
    1.100 1 11
    1.099 4 12
    1.100 4 13
    1.101 4 14
    1.099 5 15
    1.100 5 16
    1.101 5 17
    1.095 8 18
    1.100 8 19
    1.100 8 20
C8H14 Bicyclo[2.2.2]octane 1.101 1 9
    1.101 2 10
    1.101 3 11
    1.103 3 12
    1.101 4 13
    1.103 4 14
    1.101 5 15
    1.103 5 16
    1.101 6 17
    1.103 6 18
    1.101 7 19
    1.103 7 20
    1.101 8 21
    1.103 8 22
(CH3)3CC(CH3)3 tetramethylbutane 1.101 3 9
    1.100 3 10
    1.100 3 11
    1.101 4 12
    1.100 4 13
    1.100 4 14
    1.101 5 15
    1.100 5 16
    1.100 5 17
    1.101 6 18
    1.100 6 19
    1.100 6 20
    1.101 7 21
    1.100 7 22
    1.100 7 23
    1.101 8 24
    1.100 8 25
    1.100 8 26
C6H3F3 Benzene trifluoride 123 1.090 4 10
    1.090 5 11
    1.090 6 12
C5H4N4 purine 1.092 2 10
    1.094 6 11
    1.087 8 12
C9H8 Indene 1.092 1 10
    1.092 2 11
    1.093 3 12
    1.093 4 13
    1.091 7 14
    1.090 8 15
    1.105 9 16
    1.105 9 17
C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1.089 2 10
    1.089 3 11
    1.089 4 12
    1.089 5 13
    1.090 6 14
    1.090 7 15
    1.090 8 16
    1.090 9 17
CH3COC6H5 acetophenone 1.095 1 10
    1.101 1 11
    1.101 1 12
    1.093 5 13
    1.093 6 14
    1.092 7 15
    1.092 8 16
    1.092 9 17
C9H12 n-propyl benzene 1.093 1 10
    1.092 2 11
    1.091 3 12
    1.092 4 13
    1.093 5 14
    1.102 7 15
    1.102 7 16
    1.101 8 17
    1.101 8 18
    1.098 9 19
    1.099 9 20
    1.099 9 21
C9H20 Nonane 1.106 1 10
    1.106 1 11
    1.106 2 12
    1.106 2 13
    1.106 3 14
    1.106 3 15
    1.106 4 16
    1.106 4 17
    1.106 5 18
    1.106 5 19
    1.104 6 20
    1.104 6 21
    1.104 7 22
    1.104 7 23
    1.099 8 24
    1.101 8 25
    1.101 8 26
    1.099 9 27
    1.101 9 28
    1.101 9 29
C10H8 Azulene 1.095 1 11
    1.090 2 12
    1.093 3 13
    1.093 4 14
    1.096 5 15
    1.096 6 16
    1.089 9 17
    1.089 10 18
C10H22 Decane 1.106 1 11
    1.106 1 12
    1.106 2 13
    1.106 2 14
    1.106 3 15
    1.106 3 16
    1.106 4 17
    1.106 4 18
    1.106 5 19
    1.106 5 20
    1.106 6 21
    1.106 6 22
    1.104 7 23
    1.104 7 24
    1.104 8 25
    1.104 8 26
    1.099 9 27
    1.101 9 28
    1.101 9 29
    1.099 10 30
    1.101 10 31
    1.101 10 32
C12H8 biphenylene 1.091 5 13
    1.092 6 14
    1.092 7 15
    1.091 8 16
    1.091 9 17
    1.092 10 18
    1.092 11 19
    1.091 12 20
C12H10 Heptalene 1.096 1 13
    1.095 2 14
    1.093 3 15
    1.095 4 16
    1.096 5 17
    1.096 8 18
    1.095 9 19
    1.093 10 20
    1.095 11 21
    1.096 12 22
C6H12O6 Inositol 1.112 1 13
    1.112 2 14
    1.112 3 15
    1.112 4 16
    1.112 5 17
    1.112 6 18
C12H10N2 azobenzene 1.092 5 15
    1.092 6 16
    1.092 7 17
    1.092 8 18
    1.092 9 19
    1.092 10 20
    1.092 11 21
    1.092 12 22
    1.092 13 23
    1.092 14 24
C14H14 Bibenzyl 1.092 1 15
    1.092 2 16
    1.094 3 20
    1.092 4 21
    1.092 5 17
    1.092 6 18
    1.094 7 19
    1.092 8 22
    1.095 11 23
    1.095 12 24
    1.103 13 26
    1.102 13 27
    1.102 14 28
    1.103 14 25
C16H10 Pyrene 1.093 7 21
    1.093 8 22
    1.093 9 23
    1.093 10 24
    1.093 11 17
    1.093 12 18
    1.093 13 19
    1.093 14 20
    1.092 15 25
    1.092 16 26
C19H16 Triphenylmethane 1.107 1 2
    1.094 6 21
    1.094 7 22
    1.094 8 23
    1.094 9 24
    1.094 10 25
    1.094 11 26
    1.092 12 27
    1.092 13 28
    1.092 14 29
    1.092 15 30
    1.092 16 31
    1.092 17 32
    1.092 18 33
    1.092 19 34
    1.092 20 35
C24H12 Coronene 1.093 13 25
    1.093 14 26
    1.093 15 27
    1.093 16 28
    1.093 17 29
    1.093 18 30
    1.093 19 31
    1.093 20 32
    1.093 21 33
    1.093 22 34
    1.093 23 35
    1.093 24 36