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Compare Calculated Bonds for C-H

17 01 10 14 40

MP3=FULL/6-31+G**

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
1.105 0.196

  Species Name Bond Length (Å)
Lowest value C3H4O Cyclopropanone 1.013
Highest value CH3CH2CH2CH3 Butane 4.714

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
CH- methylidyne anion 1.135 1 2
CH Methylidyne 1.115 1 2
CH+ Methylidyne cation 1.120 1 2
CH2- methylene anion 1.116 1 2
    1.116 1 3
CH2 Methylene 1.075 1 2
    1.075 1 3
CH2+ methylene cation 1.091 1 2
    1.091 1 3
CH3- methyl anion 1.084 1 2
    1.084 1 3
    1.084 1 4
CH3 Methyl radical 1.074 1 2
    1.074 1 3
    1.074 1 4
CH3+ methyl cation 1.086 1 2
    1.086 1 3
    1.086 1 4
CH4- Methane anion 1.088 1 2
    1.088 1 3
    1.088 1 4
    1.088 1 5
CH4 Methane 1.077 1 2
    1.077 1 3
    1.077 1 4
    1.077 1 5
CH4+ Methane cation 1.085 1 2
    1.085 1 3
    1.142 1 4
    1.142 1 5
CH3D methane-d 1.078 1 3
    1.078 1 4
    1.078 1 5
CH2D2 methane-d2 1.078 1 2
    1.078 1 3
CHD3 methane-d3 1.078 1 2
C2H- Ethynyl anion 1.067 1 3
C2H Ethynyl radical 1.062 1 3
C2H+ Ethynyl cation 1.085 1 3
HCN- Hydrogen cyanide anion 1.100 1 2
HCN Hydrogen cyanide 1.064 1 2
HCN+ hydrogen cyanide cation 1.089 1 2
HCP Phosphaethyne 1.067 1 2
HCO- formyl anion 1.184 1 2
HCO Formyl radical 1.112 1 2
HCO+ Formyl cation 1.092 1 2
HCS- Thioformyl anion 1.111 1 2
HCS Thioformyl radical 1.084 1 2
HCS+ Thioformyl cation 1.080 1 2
HCF Fluoromethylene 1.114 1 2
HCCl Chloromethylene 1.103 1 3
CHBr bromomethylene 1.103 1 3
HCCH- acetylene anion 1.091 1 3
    1.091 2 4
C2H2 Acetylene 1.061 1 3
    1.061 2 4
C2H2+ acetylene cation 1.076 1 3
    1.076 2 4
H2CC- vinylidene anion 1.098 1 3
    1.098 1 4
CCH2 vinylidene 1.083 1 3
    1.083 1 4
ZnCH2 Zinc methylene 1.085 2 3
    1.085 2 4
H2CN+ hydrocyanonium cation 1.109 1 3
    1.109 1 4
HCNH methyleneazane 1.091 1 3
H2CO- formaldehyde anion 1.111 2 3
    1.111 2 4
H2CO Formaldehyde 1.096 2 3
    1.096 2 4
H2CO+ formaldehyde cation 1.100 2 3
    1.100 2 4
HOCH hydroxycarbene 1.049 1 3
H2CS- thioformaldehyde anion 1.083 2 3
    1.083 2 4
H2CS Thioformaldehyde 1.083 2 3
    1.083 2 4
H2CS+ thioformaldehyde cation 1.088 2 3
    1.088 2 4
CH2F fluoromethyl radical 1.065 1 3
    1.065 1 4
CH2F+ fluoromethyl cation 1.088 1 3
    1.088 1 4
CH2Cl+ chloromethyl cation 1.084 1 3
    1.084 1 4
CH2Cl chloromethyl radical 1.074 1 3
    1.074 1 4
CH2Br bromomethyl radical 1.074 1 3
    1.074 1 4
CH3Li methyl lithium 1.066 2 3
    1.066 2 4
    1.066 2 5
C2H3- vinyl anion 1.111 1 3
    1.101 2 4
    1.090 2 5
C2H3 vinyl 1.076 1 3
    1.085 2 4
    1.080 2 5
C2H3+ vinyl cation 1.271 1 2
    1.271 1 3
    1.076 2 4
    1.076 3 5
CH2BH methyleneborane 1.081 1 3
    1.081 1 4
CuCH3 monomethyl copper 1.090 2 3
    1.090 2 4
    1.090 2 5
ZnCH3 Zinc monomethyl 1.089 2 3
    1.089 2 4
    1.089 2 5
CH2NH Methanimine 1.090 1 3
    1.084 1 4
CH2NH+ Methanimine cation 1.094 1 3
    1.089 1 4
CHNH2 aminomethylene 1.102 1 3
CH2PH Phosphaethene 1.080 1 3
    1.080 1 4
CH3O- methoxy anion 1.132 1 3
    1.132 1 4
    1.132 1 5
CH3O Methoxy radical 1.094 1 3
    1.091 1 4
    1.091 1 5
CH3O+ Methoxy cation 1.107 1 3
    1.107 1 4
    1.107 1 5
CH2OH Hydroxymethyl radical 1.077 1 3
    1.082 1 4
CH2OH+ hydroxymethyl cation 1.084 1 3
    1.086 1 4
CH3S thiomethoxy 1.089 1 3
    1.085 1 4
    1.085 1 5
H2CSH+ Thioformaldehyde, protonated 1.080 2 3
    1.081 2 4
CH3F Methyl fluoride 1.085 1 3
    1.085 1 4
    1.085 1 5
CH3F+ methyl fluoride cation 1.082 1 3
    1.163 1 4
    1.163 1 5
CH3Cl Methyl chloride 1.083 1 3
    1.083 1 4
    1.083 1 5
CH3Br methyl bromide 1.081 1 3
    1.081 1 4
    1.081 1 5
C2H4- Ethylene anion 1.083 1 3
    1.083 1 4
    1.083 2 5
    1.083 2 6
C2H4 Ethylene 1.078 1 3
    1.078 1 4
    1.078 2 5
    1.078 2 6
C2H4+ Ethylene cation 1.083 1 3
    1.083 1 4
    1.083 2 5
    1.083 2 6
CH3CH methylmethylene 1.078 1 3
    1.088 2 4
    1.092 2 5
    1.092 2 6
CH2SiH2 silaethylene 1.053 1 3
    1.053 1 4
CH2NH2+ methyleneamine cation 1.080 1 3
    1.080 1 4
CH3OH- Methyl alcohol anion 1.091 1 3
    1.093 1 4
    1.093 1 5
CH3OH+ Methyl alcohol cation 1.080 1 3
    1.095 1 4
    1.089 1 5
CH3SH Methanethiol 1.085 1 4
    1.085 1 5
    1.085 1 6
CH3SH+ Methanethiol cation 1.083 1 4
    1.089 1 5
    1.089 1 6
CH3SeH Methane selenol 1.085 2 4
    1.083 2 5
    1.083 2 6
C2H5 Ethyl radical 1.094 1 3
    1.088 1 4
    1.088 1 5
    1.078 2 6
    1.078 2 7
C2H5+ Ethyl cation 1.302 1 2
    1.302 1 3
    1.082 2 4
    1.082 2 5
    1.082 3 6
    1.082 3 7
CH3BH2 methylborane 1.098 1 3
    1.087 1 4
    1.087 1 5
CH3NH2 methyl amine 1.094 1 3
    1.087 1 4
    1.087 1 5
CH3NH2+ methyl amine cation 1.098 1 3
    1.084 1 4
    1.084 1 5
CH3PH2 Methyl phosphine 1.086 1 3
    1.087 1 4
    1.087 1 5
CH3OH2+ Methanol, protonated 1.082 1 3
    1.081 1 4
    1.081 1 5
CH3SH2+ protonated methylsulfide 1.082 1 3
    1.084 1 4
    1.084 1 5
C2H6 Ethane 1.088 1 3
    1.088 1 4
    1.088 1 5
    1.088 2 6
    1.088 2 7
    1.088 2 8
C2H6+ ethane cation 1.081 1 3
    1.133 1 4
    1.133 1 5
    1.081 2 6
    1.133 2 7
    1.133 2 8
CH3SiH3 methyl silane 1.088 1 3
    1.088 1 4
    1.088 1 5
GeH3CH3 methyl germane 1.087 2 6
    1.087 2 7
    1.087 2 8
CH3NH3 methyl ammonium radical 1.084 1 3
    1.084 1 4
    1.084 1 5
CH3NH3+ protonated methylamine 1.084 1 3
    1.084 1 4
    1.084 1 5
CH3PH3+ methyl phosphine, protonated 1.086 1 3
    1.086 1 4
    1.086 1 5
C2H7+ Ethane, protonated 1.222 1 2
    1.222 1 3
    1.088 2 4
    1.088 3 5
    1.078 2 6
    1.078 3 7
    1.080 2 8
    1.080 3 9
HCCN cyanomethylene 1.070 1 4
HCNO fulminic acid 1.058 3 4
HCOO formate neutral radical 1.101 1 2
HCO2- formate anion 1.131 1 2
HCCO ketenyl radical 1.070 2 4
HFCO formyl fluoride 1.086 1 4
HFCO+ formyl fluoride cation 1.094 1 4
CHF2 difluoromethyl radical 1.078 1 2
CHF2+ difluoromethyl cation 1.089 1 2
HCCF Fluoroacetylene 1.060 2 4
HCCF+ fluoroacetylene cation 1.075 2 4
HCCCl Chloroacetylene 1.060 1 4
COHCl Formyl chloride 1.091 1 4
CHCl2 dichloromethyl radical 1.075 1 2
CHCl2+ dichloromethyl cation 1.084 1 2
CHFCl Chlorofluoromethyl radical 1.079 1 2
CHFCl+ Chlorofluoromethyl cation 1.086 1 2
HCCBr bromoacetylene 1.060 1 4
COHBr Formyl bromide 1.092 1 3
CHBr2 dibromomethyl radical 1.076 1 2
CH2N2 diazirine 1.078 1 4
    1.078 1 5
CH2NN diazomethane 1.055 1 4
    1.055 1 5
HCOOH Formic acid 1.092 1 4
C2H2O Oxirene 1.067 2 4
    1.067 3 5
CH2O2 Dioxirane 1.084 1 2
    1.084 1 3
CH2CO Ketene 1.074 1 4
    1.074 1 5
CH2CO+ Ketene cation 1.084 1 4
    1.084 1 5
HCCOH ethynol 1.057 2 4
CH2CS Thioketene 1.078 1 4
    1.078 1 5
CH2F2 Methane, difluoro- 1.087 1 2
    1.087 1 3
CH2Cl2 Methylene chloride 1.081 1 2
    1.081 1 3
CH2FCl fluorochloromethane 1.084 1 4
    1.084 1 5
CH2Br2 dibromomethane 1.081 1 2
    1.081 1 3
CH2BrCl Methane, bromochloro- 1.080 1 4
    1.080 1 5
CH2BrF Methane, bromofluoro- 1.082 1 4
    1.082 1 5
C3H3- Propargyl anion 1.083 1 4
    1.083 1 5
    1.089 3 6
C3H3+ Propargyl cation 1.084 1 4
    1.084 1 5
    1.073 3 6
C3H3 cyclopropenyl radical 1.085 1 2
    1.072 3 5
    1.072 4 6
C3H3+ cyclopropenyl cation 1.077 1 4
    1.077 2 5
    1.077 3 6
CH3CN- acetonitrile anion 1.087 1 4
    1.087 1 5
    1.087 1 6
CH3CN Acetonitrile 1.086 1 4
    1.086 1 5
    1.086 1 6
CH3CN+ Acetonitrile cation 1.104 1 4
    1.090 1 5
    1.090 1 6
CHNCH2 2H-Azirine 1.076 2 4
    1.080 3 5
    1.080 3 6
HCNCH2+ 2H-Azirine cation 1.081 2 4
    1.079 3 5
    1.079 3 6
CHNHCH 1H-Azirine 1.069 2 5
    1.069 3 6
CH3NC methyl isocyanide 1.085 1 4
    1.085 1 5
    1.085 1 6
H2CCNH Ethenimine 1.076 1 4
    1.076 1 5
HCCNH2 Ethynamine 1.060 1 4
H2CNCH methyleneaminomethylene 1.076 1 4
    1.076 1 5
    1.089 3 6
CHONH2 formamide 1.099 1 4
CH2NOH formaldoxime 1.082 1 4
    1.077 1 5
CH3NO nitrosomethane 1.086 1 4
    1.088 1 5
    1.088 1 6
CH3OO- methylperoxy anion 1.094 1 4
    1.096 1 5
    1.096 1 6
CH3OO methylperoxy radical 1.085 1 4
    1.086 1 5
    1.086 1 6
CH3OO+ methylperoxy cation 1.084 1 4
    1.090 1 5
    1.090 1 6
CH3CO- Acetyl anion 1.112 1 4
    1.086 1 5
    1.086 1 6
CH3CO Acetyl radical 1.089 1 4
    1.086 1 5
    1.086 1 6
CH3CO+ acetyl cation 1.086 1 4
    1.086 1 5
    1.086 1 6
CH2CHO Vinyloxy radical 1.080 1 2
    1.077 3 5
    1.076 3 6
CNOH3 1,2-oxaziridine 1.083 1 4
    1.081 1 5
CH2OOH CH2OOH radical 1.079 1 4
    1.078 1 5
HOCHNH hydroxymethylimine 1.085 1 4
CH2COH+ ketene, protonated 1.084 1 4
    1.084 1 5
CH3BO Borane, methyloxo- 1.087 1 4
    1.087 1 5
    1.087 1 6
CH2BOH hydroxy(methylene)borane 1.079 1 4
    1.079 1 5
NaOCH3 Sodium methoxide 1.104 3 4
    1.104 3 5
    1.104 3 6
CHSNH2 thioformamide 1.085 1 4
NHCHSH Methanimidothioic acid 1.088 2 5
CH2CHF Ethene, fluoro- 1.078 1 4
    1.077 2 5
    1.077 2 6
CH2CHF+ fluoroethene cation 1.084 1 4
    1.083 2 5
    1.081 2 6
CH2FOH fluoromethanol 1.088 1 4
    1.083 1 5
C2H3Cl Ethene, chloro- 1.078 1 4
    1.078 2 5
    1.079 2 6
CH3OCl methyl hypochlorite 1.086 3 4
    1.089 3 5
    1.089 3 6
C2H3Br vinyl bromide 1.077 1 4
    1.080 2 5
    1.079 2 6
CH3CCH propyne 1.061 3 4
    1.087 1 5
    1.087 1 6
    1.087 1 7
CH2CCH2 allene 1.080 2 4
    1.080 2 5
    1.080 3 6
    1.080 3 7
C3H4 cyclopropene 1.072 2 4
    1.072 3 5
    1.085 1 6
    1.085 1 7
NHCHNH2 aminomethanimine 1.063 1 4
CH2CHNH vinylazine 1.089 1 4
    1.077 2 5
    1.078 2 6
H2OH2CO water formaldehyde dimer 1.096 5 6
    1.097 5 7
CH3CHO Acetaldehyde 1.101 1 4
    1.085 2 5
    1.090 2 6
    1.090 2 7
CH3CHO+ acetaldehyde cation 1.100 1 4
    1.083 2 5
    1.091 2 6
    1.091 2 7
C2H4O Ethylene oxide 1.081 2 4
    1.081 2 5
    1.081 3 6
    1.081 3 7
C2H4O+ ethylene oxide cation 1.083 2 4
    1.083 2 5
    1.083 3 6
    1.083 3 7
CH2CHOH ethenol 1.081 1 4
    1.076 1 5
    1.080 2 6
CH3OOH Methyl peroxide 1.086 1 4
    1.090 1 5
    1.089 1 6
NH2CHOH+ Formamide, O-protonated 1.081 1 4
C2H4S Thiirane 1.079 2 4
    1.079 2 5
    1.079 3 6
    1.079 3 7
CH2CHSH Ethenethiol 1.080 1 4
    1.078 1 5
    1.080 2 6
CH3SSH Hydrogen methyl disulfide 1.085 1 5
    1.087 1 6
    1.085 1 7
HSCH2SH Methanedithiol 1.085 1 4
    1.085 1 5
CH3CHS Thioacetaldehyde 1.086 1 4
    1.085 2 5
    1.091 2 6
    1.091 2 7
CH2CH2Cl 2-chloroethyl radical 1.077 1 4
    1.077 1 5
    1.084 2 6
    1.084 2 7
CHClCH3 1-chloroethyl radical 1.077 1 4
    1.088 2 5
    1.088 2 6
    1.093 2 7
C3H5 Allyl radical 1.083 1 2
    1.078 3 5
    1.078 4 6
    1.080 3 7
    1.080 4 8
C3H5+ Allyl cation 1.081 1 2
    1.081 3 5
    1.081 4 6
    1.083 3 7
    1.083 4 8
C2H5N Aziridine 1.080 3 5
    1.081 3 6
    1.080 4 7
    1.081 4 8
CH2CHNH2 aminoethene 1.081 1 4
    1.077 1 5
    1.082 2 6
CH2NCH3 N-methylmethanimine 1.096 1 4
    1.087 1 5
    1.087 1 6
    1.092 3 7
    1.082 3 8
CH3CHNH ethanimine 1.086 1 4
    1.090 1 5
    1.090 1 6
    1.094 2 7
CH3CH2O Ethoxy radical 1.089 1 4
    1.087 1 5
    1.087 1 6
    1.095 2 7
    1.095 2 8
CH3CHOH 1-hydroxy-ethyl radical 1.083 1 4
    1.088 2 5
    1.087 2 6
    1.094 2 7
CH3CHOH+ acetaldehyde, protonated 1.088 1 4
    1.083 2 5
    1.093 2 6
    1.093 2 7
NH2CH2OH aminomethanol 1.090 2 6
    1.085 2 7
CH2CH2OH 2-hydroxy ethyl radical 1.099 2 5
    1.095 2 6
    1.078 3 7
    1.078 3 8
CH3OCH2 methoxymethyl radical 1.085 2 4
    1.090 2 5
    1.092 2 6
    1.077 3 7
    1.084 3 8
C2H5F fluoroethane 1.090 1 4
    1.090 1 5
    1.088 2 6
    1.087 2 7
    1.087 2 8
CH3CH2Cl Ethyl chloride 1.089 1 3
    1.087 1 4
    1.087 1 5
    1.085 2 7
    1.085 2 8
C2H5Br Ethyl bromide 1.084 2 4
    1.084 2 5
    1.090 1 6
    1.087 1 7
    1.087 1 8
C3H6 Cyclopropane 1.079 1 4
    1.079 2 5
    1.079 3 6
    1.079 1 7
    1.079 2 8
    1.079 3 9
CH2CHCH3 Propene 1.081 3 4
    1.079 3 5
    1.084 2 6
    1.088 1 7
    1.090 1 8
    1.090 1 9
Zn(CH3)2 dimethyl zinc 1.090 2 4
    1.090 3 5
    1.090 2 6
    1.090 2 7
    1.090 3 8
    1.090 3 9
C2H6N+ aziridine, protonated 1.078 2 6
    1.078 2 7
    1.078 3 8
    1.078 3 9
H2OCH3OH water methanol dimer 1.090 6 7
    1.085 6 8
    1.090 6 9
CH3OHH2O methanol water dimer 1.086 4 7
    1.093 4 8
    1.093 4 9
CH3CH2OH Ethanol 1.088 1 5
    1.088 1 6
    1.088 1 7
    1.094 2 8
    1.094 2 9
CH3OCH3 Dimethyl ether 1.085 2 4
    1.085 3 5
    1.095 2 6
    1.095 2 7
    1.095 3 8
    1.095 3 9
CH3CH2SH ethanethiol 1.089 1 4
    1.089 1 5
    1.087 1 6
    1.087 2 7
    1.087 2 8
CH3SCH3 Dimethyl sulfide 1.086 2 4
    1.086 3 5
    1.087 2 6
    1.087 2 7
    1.087 3 8
    1.087 3 9
CH3SCH3+ dimethyl sulfide cation 1.084 2 4
    1.084 3 5
    1.088 2 6
    1.088 2 7
    1.088 3 8
    1.088 3 9
CH3SeCH3 dimethylselenide 1.085 2 4
    1.085 3 5
    1.086 2 6
    1.086 2 7
    1.086 3 8
    1.086 3 9
CH3CHCH3+ Isopropyl cation 1.087 1 2
    1.084 3 5
    1.084 4 6
    1.110 3 7
    1.087 3 8
    1.110 4 9
    1.087 4 10
C3H7 n-Propyl radical 1.088 3 4
    1.088 3 5
    1.089 3 6
    1.096 2 7
    1.091 2 8
    1.078 1 9
    1.080 1 10
C3H7+ cyclopropane, protonated 1.078 1 4
    1.078 1 5
    1.080 2 6
    1.080 2 7
    1.097 3 8
    1.081 3 9
    1.081 3 10
CH3CH2NH2 Ethylamine 1.091 3 4
    1.089 3 5
    1.089 3 6
    1.089 2 7
    1.089 2 8
CH3NHCH3 Dimethylamine 1.098 3 5
    1.098 4 6
    1.089 3 7
    1.089 4 8
    1.087 3 9
    1.087 4 10
CH3PHCH3 dimethylphosphine 1.088 3 5
    1.088 4 6
    1.088 3 7
    1.088 4 8
    1.088 3 9
    1.088 4 10
C3H8 Propane 1.091 1 4
    1.091 1 5
    1.089 2 6
    1.089 3 7
    1.090 2 8
    1.090 2 9
    1.090 3 10
    1.090 3 11
SiH2(CH3)2 dimethylsilane 1.089 4 6
    1.089 5 7
    1.089 4 8
    1.089 4 9
    1.089 5 10
    1.089 5 11
(CH3)2NH2+ dimethylammonium cation 1.084 2 6
    1.084 3 7
    1.084 2 8
    1.084 2 9
    1.084 3 10
    1.084 3 11
CH3CH2NH3+ ethylamine, protonated 1.085 2 7
    1.085 2 8
    1.086 3 9
    1.088 3 10
    1.088 3 11
HCCCN Cyanoacetylene 1.062 4 5
HCCCN+ Cyanoacetylene cation 1.077 4 5
CHF3 Methane, trifluoro- 1.083 1 2
CHCl3 Chloroform 1.043 1 2
CHFCl2 fluorodichloromethane 1.082 1 2
CHF2Cl difluorochloromethane 1.081 1 2
CHBr3 bromoform 1.078 1 2
CHBrCl2 Methane, bromodichloro- 1.078 1 2
CHClBr2 Methane, dibromochloro- 1.078 1 2
CHFClBr fluorochlorobromomethane 1.081 1 5
CHBrF2 Methane, bromodifluoro- 1.084 1 2
CHBr2F dibromofluoromethane 1.080 1 2
C4H2 Diacetylene 1.062 3 5
    1.062 4 6
H2CNCN cyanamide, methylene 1.080 1 5
    1.085 1 6
C2H2O2 Ethanedial 1.098 1 3
    1.098 2 4
C3H2O Propadienal 1.083 1 5
    1.081 1 6
CH2CF2 Ethene, 1,1-difluoro- 1.071 1 3
    1.071 1 4
C2H2F2 Ethene, 1,2-difluoro-, (Z)- 1.077 1 5
    1.077 2 6
C2H2F2 Ethene, 1,2-difluoro-, (E)- 1.078 1 5
    1.078 2 6
CH2CCl2 Ethene, 1,1-dichloro- 1.074 1 3
    1.074 1 4
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 1.073 1 3
    1.073 2 4
CHClCHCl Ethene, 1,2-dichloro-, (E)- 1.074 1 3
    1.074 2 4
CHFCHClz (Z)-1-Chloro-2-fluoroethene 1.075 1 5
    1.077 2 6
CHFCHCl (E)-1-chloro-2-fluoroethene 1.076 1 5
    1.077 2 6
C2H2ClF 1-chloro-1-fluoroethylene 1.076 2 5
    1.075 2 6
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 1.077 1 5
    1.077 2 6
C3H3N acrylonitrile 1.080 3 4
    1.079 5 6
    1.078 5 7
C3H3N+ acrylonitrile cation 1.083 3 4
    1.082 5 6
    1.081 5 7
CH3N3 methyl azide 1.083 1 5
    1.089 1 6
    1.089 1 7
CH3COO- acetate anion 1.089 1 3
    1.091 1 4
    1.091 1 5
CH3NO2 Methane, nitro- 1.085 1 3
    1.081 1 4
    1.081 1 5
HOCH2CN cyanomethanol 1.090 1 4
    1.085 1 5
CH3NCO methylisocyante 1.084 1 5
    1.087 1 6
    1.087 1 7
CH3ONO Methyl nitrite 1.082 1 3
    1.087 1 4
    1.087 1 5
CH3COF Acetyl fluoride 1.082 2 5
    1.087 2 6
    1.087 2 7
CH3COCl Acetyl Chloride 1.084 2 5
    1.086 2 6
    1.086 2 7
CH2ClCHO chloroacetaldehyde 1.087 1 5
    1.083 1 6
    1.101 2 7
C2H3CCH 1-Buten-3-yne 1.082 1 5
    1.079 3 6
    1.080 3 7
    1.062 4 8
C4H4 cyclobutadiene 1.077 1 5
    1.077 2 6
    1.077 3 7
    1.077 4 8
H2CCCCH2 Butatriene 1.081 3 5
    1.081 3 6
    1.081 4 7
    1.081 4 8
NH2CH2CN Aminoacetonitrile 1.087 2 7
    1.087 2 8
CH3NHN2+ methyl azide, protonated 1.084 1 5
    1.083 1 6
    1.083 1 7
HCOOHH2O Formic acid water dimer 1.089 4 6
H2OHCOOH Water formic acid dimer 1 1.090 6 8
H2OHCOOH Water formic acid dimer 2 1.090 5 7
CH3COOH Acetic acid 1.080 1 4
    1.088 1 5
    1.088 1 6
CH2CHCHO Acrolein 1.091 1 5
    1.079 2 6
    1.078 3 7
    1.081 3 8
C3H4O 2-Propyn-1-ol 1.093 1 5
    1.093 1 6
    1.062 3 7
CH3OCHO methyl formate 1.083 1 5
    1.086 1 6
    1.086 1 7
    1.093 3 8
CHOCH2OH hydroxy acetaldehyde 1.093 1 6
    1.093 1 7
    1.101 2 8
C3H4O Cyclopropanone 1.013 3 5
    1.013 3 6
    1.013 4 7
    1.013 4 8
C3H4O Methylketene 1.078 2 5
    1.087 3 6
    1.088 3 7
    1.088 3 8
C3H4O allenol 1.079 1 5
    1.082 3 6
    1.082 3 7
HOCH2OOH hydroxy methyl peroxide 1.088 1 7
    1.094 1 8
C2H4O2 1,3-dioxetane 1.091 1 5
    1.091 2 6
    1.091 1 7
    1.091 2 8
C2H4F2 1,2-difluoroethane 1.090 1 5
    1.089 1 6
    1.090 2 7
    1.089 2 8
CH3CHCl2 Ethane, 1,1-dichloro- 1.082 1 3
    1.086 2 6
    1.086 2 7
    1.086 2 8
CH2ClCH2Cl Ethane, 1,2-dichloro- 1.083 1 5
    1.083 1 6
    1.083 2 7
    1.083 2 8
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1.084 1 5
    1.084 1 6
    1.087 2 7
    1.087 2 8
CH3CHFCl Ethane, 1-chloro-1-fluoro- 1.084 1 3
    1.086 2 6
    1.087 2 7
    1.085 2 8
C2H5CN ethyl cyanide 1.086 1 5
    1.086 1 6
    1.086 1 7
    1.088 2 8
    1.088 2 9
CH3CONH2 Acetamide 1.083 1 5
    1.089 1 6
    1.089 1 7
CH3CHNOH Acetaldoxime 1.086 1 6
    1.089 1 7
    1.089 1 8
    1.088 2 9
HCONHCH3 N-methylformamide 2.033 1 6
    1.085 4 7
    1.086 4 8
    1.088 4 9
CH3COCH2 Acetonyl radical 1.077 3 5
    1.078 3 6
    1.084 4 7
    1.089 4 8
    1.089 4 9
C2H5OO ethylperoxy radical 1.087 1 5
    1.087 1 6
    1.087 1 7
    1.088 2 8
    1.088 2 9
CH3C(OH)=NH Ethaninidic acid 1.085 2 5
    1.087 2 6
    1.087 2 7
CH3CSNH2 Ethanethioamide 1.082 3 5
    1.090 3 6
    1.090 3 7
CH2CHCH2F Allyl Fluoride 1.079 3 5
    1.078 3 6
    1.083 2 7
    1.090 1 8
    1.090 1 9
CH2ClCH2OH 2-Chloroethanol 1.091 1 5
    1.091 1 6
    1.084 2 7
    1.084 2 8
CH2CHCHCH2 1,3-Butadiene 1.074 1 5
    1.074 2 6
    1.074 3 7
    1.075 3 8
    1.074 4 9
    1.075 4 10
CHCCH2CH3 1-Butyne 1.061 1 5
    1.090 3 6
    1.090 3 7
    1.088 4 8
    1.087 4 9
    1.087 4 10
CH3CCCH3 2-Butyne 1.088 3 5
    1.088 3 6
    1.088 3 7
    1.088 4 8
    1.088 4 9
    1.088 4 10
CH2CCHCH3 1,2-Butadiene 1.081 1 5
    1.081 1 6
    1.084 3 7
    1.087 4 8
    1.089 4 9
    1.089 4 10
C4H6 Cyclobutene 1.079 1 5
    1.079 2 6
    1.089 3 7
    1.089 4 8
    1.089 3 9
    1.089 4 10
C4H6 1-Methylcyclopropene 1.073 1 2
    1.087 4 6
    1.087 5 6
    1.089 7 10
    1.087 8 10
    1.089 9 10
C4H6 Methylenecyclopropane 1.035 1 3
    1.035 1 4
    1.039 5 7
    1.039 5 8
    1.039 6 9
    1.039 6 10
C4H6 Bicyclo[1.1.0]butane 1.074 1 5
    1.074 2 6
    1.083 3 7
    1.083 4 8
    1.086 3 9
    1.086 4 10
H2NCHCHNH2 diaminoethylene 1.083 1 5
    1.083 2 6
CH3NNCH3 (Z)-1,2-Dimethyldiazene 1.083 3 5
    1.083 4 6
    1.090 3 7
    1.090 3 8
    1.090 4 9
    1.090 4 10
CH3NNCH3 (E)-1,2-Dimethyldiazene 1.088 3 5
    1.088 4 6
    1.088 3 7
    1.088 3 8
    1.088 4 9
    1.088 4 10
CH3COCH3 Acetone 1.085 3 5
    1.085 4 6
    1.090 3 7
    1.090 3 8
    1.090 4 9
    1.090 4 10
C3H6O 2-Propen-1-ol 1.092 1 5
    1.094 1 6
    1.082 2 7
    1.079 3 8
    1.081 3 9
C2H6O2 1,2-Ethanediol 1.092 2 7
    1.092 2 8
    1.092 1 9
    1.092 1 10
CH3CH2CHO Propanal 1.087 1 5
    1.087 1 6
    1.087 1 7
    1.093 2 8
    1.093 2 9
    1.102 3 10
C3H6O Oxetane 1.086 2 5
    1.086 2 6
    1.088 3 7
    1.090 3 8
    1.088 4 9
    1.090 4 10
CH3OOCH3 dimethylperoxide 1.086 3 5
    1.090 3 6
    1.090 3 7
    1.086 4 8
    1.090 4 9
    1.090 4 10
C3H5OH Cyclopropanol 1.082 1 5
    1.079 2 6
    1.078 2 7
    1.079 3 8
    1.079 3 9
C3H6O Acetone enol 1.085 1 5
    1.088 1 6
    1.088 1 7
    1.076 3 8
    1.080 3 9
C3H6S Thietane 1.086 2 5
    1.085 2 6
    1.086 3 7
    1.085 3 8
    1.088 4 9
    1.087 4 10
CH2SHCH2SH 1,2-Ethanedithiol 1.087 2 7
    1.087 2 8
    1.087 1 9
    1.087 1 10
CH3SSCH3 Disulfide, dimethyl 1.087 3 5
    1.086 3 6
    1.085 3 7
    1.087 4 8
    1.086 4 9
    1.085 4 10
C3H6S Thiirane, methyl- 1.088 1 5
    1.088 1 6
    1.091 1 7
    1.081 2 8
    1.082 3 9
    1.081 3 10
CH3CSCH3 Thioacetone 1.084 3 5
    1.084 4 6
    1.091 3 7
    1.091 3 8
    1.091 4 9
    1.091 4 10
CH2ClCH2OH2+ 2-chloroethanol, protonated 1.083 1 5
    1.083 1 6
    1.086 2 7
    1.086 2 8
C3H7N Cyclopropylamine 1.086 1 2
    1.079 4 8
    1.079 5 9
    1.078 4 10
    1.078 5 11
CH7N3 triaminomethane 1.089 1 2
HOCH2CH2NH2 monoethanolamine 1.094 2 7
    1.089 2 8
    1.088 3 9
    1.096 3 10
CH3CHFCH3 2-Fluoropropane 1.090 1 3
    1.089 5 7
    1.087 4 8
    1.087 5 9
    1.088 4 10
    1.088 5 11
CH2FCH2CH3 1-Fluoropropane 1.089 1 5
    1.089 1 6
    1.089 2 7
    1.089 2 8
    1.087 3 9
    1.089 3 10
    1.089 3 11
CH3CHBrCH3 i-propyl bromide 1.085 1 3
    1.088 4 6
    1.091 4 7
    1.086 4 8
    1.088 5 9
    1.091 5 10
    1.086 5 11
CH2CHCH2CH3 1-Butene 1.085 3 5
    1.089 1 6
    1.088 1 7
    1.089 1 8
    1.092 2 9
    1.090 2 10
    1.081 4 11
    1.080 4 12
CH2C(CH3)CH3 1-Propene, 2-methyl- 1.080 2 3
    1.080 2 4
    1.086 5 7
    1.090 5 8
    1.090 5 9
    1.086 6 10
    1.090 6 11
    1.090 6 12
CH3CHCHCH3 2-Butene, (Z)- 1.083 1 5
    1.083 2 6
    1.081 3 7
    1.081 4 8
    1.090 3 9
    1.090 3 10
    1.090 4 11
    1.090 4 12
C4H8 methylcyclopropane 1.504 1 5
    1.510 4 5
    1.079 4 6
    1.080 4 8
    1.090 2 10
    1.089 2 11
    1.089 2 12
CH3CHCHCH3 2-Butene, (E)- 1.086 1 5
    1.086 2 6
    1.088 3 7
    1.088 4 8
    1.090 3 9
    1.090 3 10
    1.090 4 11
    1.090 4 12
C4H8 cyclobutane 1.088 1 5
    1.088 1 6
    1.088 2 7
    1.088 2 8
    1.088 3 9
    1.088 3 10
    1.088 4 11
    1.088 4 12
C2H8N2 Ethylenediamine 1.091 2 9
    1.091 2 10
    1.091 1 11
    1.091 1 12
CH3NHNHCH3 dimethyl hydrazine 1.086 3 7
    1.095 3 8
    1.089 3 9
    1.086 4 10
    1.095 4 11
    1.089 4 12
H2OCH3OCH3 water dimethylether dimer 1.091 4 7
    1.085 4 8
    1.091 4 9
    1.083 5 10
    1.092 5 11
    1.093 5 12
CH3CHOHCH3 Isopropyl alcohol 1.096 1 5
    1.090 2 6
    1.089 2 7
    1.089 2 8
    1.087 3 9
    1.089 3 10
    1.089 3 11
CH3OC2H5 Ethane, methoxy- 1.085 1 5
    1.093 1 6
    1.093 1 7
    1.095 3 8
    1.095 3 9
    1.089 4 10
    1.087 4 11
    1.087 4 12
CH3CHSHCH3 2-Propanethiol 1.090 1 3
    1.090 5 7
    1.090 6 8
    1.090 5 9
    1.087 5 10
    1.087 6 11
    1.090 6 12
CH3SCH2CH3 Ethane, (methylthio)- 1.088 1 2
    1.080 1 3
    1.080 1 4
    1.096 5 6
    1.096 5 7
    1.084 9 10
    1.084 9 11
    1.087 9 12
C(CH3)3 Tert-butyl radical 1.098 2 5
    1.098 3 6
    1.098 4 7
    1.089 2 8
    1.089 2 9
    1.089 3 10
    1.089 3 11
    1.089 4 12
    1.089 4 13
CH3CHCH2CH3 2-Butyl radical 1.494 1 2
    2.596 1 3
    3.915 1 4
    1.765 5 6
    2.762 7 8
    3.248 7 9
    2.515 10 11
    2.481 10 12
    3.063 10 13
CH2CH(CH3)2 Isobutyl radical 1.096 1 3
    1.080 2 4
    1.080 2 5
    1.089 6 8
    1.089 6 9
    1.090 6 10
    1.089 7 11
    1.089 7 12
    1.090 7 13
Al(CH3)3 trimethyl aluminum 1.090 2 5
    1.090 3 6
    1.090 4 7
    1.092 2 8
    1.092 2 9
    1.092 3 10
    1.092 3 11
    1.092 4 12
    1.092 4 13
N(CH3)3 Trimethylamine 1.101 2 5
    1.101 3 6
    1.101 4 7
    1.088 2 8
    1.088 2 9
    1.088 3 10
    1.088 3 11
    1.088 4 12
    1.088 4 13
NH2CH2CH2CH3 1-Propanamine 1.088 1 5
    1.090 1 6
    1.090 1 7
    1.092 2 8
    1.092 2 9
    1.091 3 10
    1.091 3 11
P(CH3)3 trimethylphosphine 1.090 2 5
    1.088 2 6
    1.088 2 7
    1.090 3 8
    1.088 3 9
    1.088 3 10
    1.090 4 11
    1.088 4 12
    1.088 4 13
As(CH3)3 trimethyl arsine 1.089 2 5
    1.089 3 6
    1.089 4 7
    1.088 2 8
    1.088 3 9
    1.088 4 10
    1.088 2 11
    1.088 3 12
    1.088 4 13
CH3CH(CH3)CH3 Isobutane 1.093 1 2
    1.091 3 6
    1.091 4 7
    1.091 5 8
    1.089 3 9
    1.089 3 10
    1.089 4 11
    1.089 4 12
    1.089 5 13
    1.089 5 14
CH3CH2CH2CH3 Butane 1.092 1 5
    1.092 1 6
    1.092 2 7
    1.092 2 8
    1.089 3 9
    4.226 4 10
    1.090 3 11
    4.714 3 12
    1.090 4 13
    1.090 4 14
SiH(CH3)3 trimethylsilane 1.041 3 6
    1.041 4 7
    1.041 5 8
    1.048 3 9
    1.048 3 10
    1.048 4 11
    1.048 4 12
    1.048 5 13
    1.048 5 14
C3H7NH3+ n-propylamine, protonated 1.086 1 5
    1.088 1 6
    1.088 1 7
    1.091 2 8
    1.091 2 9
    1.086 3 10
    1.086 3 11
(CH3)3NH+ protonated trimethyl amine 1.085 3 6
    1.085 4 7
    1.084 3 9
    1.084 3 10
    1.084 4 11
    1.084 4 12
C2HF3 Trifluoroethylene 1.075 2 6
C2HF3+ Trifluoroethylene cation 1.083 2 6
CHClCCl2 Trichloroethylene 1.074 1 3
CHBrCF2 1-Bromo-2,2-difluoroethylene 1.074 1 6
C3H2N2 Malononitrile 1.088 1 4
    1.088 1 5
CH2N4 1H-Tetrazole 1.072 1 6
CHOCOOH oxo acetic acid 1.096 1 6
C3H2O2 Propiolic acid 1.062 3 6
CHOOCHO diformyl ether 1.094 2 6
PF3CH2 phosphorane, trifluoromethylene- 1.075 2 6
    1.075 2 7
CHCl2CHO dichloroacetaldehyde 1.082 1 3
    1.099 2 7
CH2ClCCCl 1,3-dichloropropyne 1.084 3 6
    1.084 3 7
CHCl2CCH 3,3-dichloropropyne 1.062 1 6
    1.082 3 7
C2H2N2O Furazan 1.073 4 6
    1.073 5 7
C3H3N2- imidizolyl anion 1.080 1 6
    1.079 4 7
    1.079 5 8
C3H3N2 imidazolyl radical 1.076 1 6
    1.077 4 7
    1.077 5 8
C3H3NO Isoxazole 4.293 1 6
    2.179 2 7
    3.301 3 8
C3H3NO Oxazole 1.072 2 6
    1.072 4 7
    1.071 5 8
CH3NO3 Methyl nitrate 1.082 5 6
    1.083 5 7
    1.083 5 8
CH3C(O)OO acetyl peroxy radical 1.080 1 6
    1.085 1 7
    1.085 1 8
CH3CF3 Ethane, 1,1,1-trifluoro- 1.028 1 3
    1.028 1 4
    1.028 1 5
CHF2CH2F Ethane, 1,1,2-trifluoro 1.087 1 6
    1.087 1 7
    1.086 2 8
CH3CCl3 Ethane, 1,1,1-trichloro- 1.079 1 3
    1.079 1 4
    1.079 1 5
CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1.087 2 6
    1.085 2 7
    1.085 2 8
CH2ClCHCl2 1,1,2-trichloroethane 1.083 1 4
    1.083 1 5
    1.082 2 8
CH3CFCl2 1,1-Dichloro-1-fluoroethane 1.084 2 6
    1.086 2 7
    1.086 2 8
CH3CBr3 1,1,1-tribromoethane 1.086 2 6
    1.086 2 7
    1.086 2 8
C5H4 pentatetraene 1.080 4 6
    1.080 4 7
    1.080 5 8
    1.080 5 9
C3H4N2 1H-Pyrazole 1.075 1 2
    1.073 3 4
    1.075 5 6
C3H4N2 1H-Imidazole 1.074 2 7
    1.073 3 8
    1.074 5 9
C3H4N2 4H-Imidazole 1.079 2 6
    1.091 4 7
    1.091 4 8
    1.080 5 9
C3H4N2 2H-Imidazole 1.087 1 6
    1.087 1 7
    1.076 4 8
    1.076 5 9
C4H4N- pyrrolide anion 1.082 2 6
    1.082 3 7
    1.080 4 8
    1.080 5 9
C4H4N pyrrolide radical 1.078 2 6
    1.078 3 7
    1.075 4 8
    1.075 5 9
C3H4O2 β–Propiolactone 1.085 4 5
    1.085 4 6
    1.085 7 8
    1.085 7 9
HOCH2COOH Hydroxyacetic acid 1.091 1 6
    1.092 1 7
C4H4O Furan 1.073 2 6
    1.073 3 7
    1.074 4 8
    1.074 5 9
C2H4O3 trioxolane124 1.086 2 6
    1.086 3 7
    1.092 2 8
    1.092 3 9
CH3COCCH 3-butyn-2-one 1.085 1 6
    1.089 1 7
    1.089 1 8
    1.062 5 9
C2H4O3 1,2,3-trioxolane 1.086 4 6
    1.086 5 7
    1.089 4 8
    1.089 5 9
C4H4S Thiophene 1.075 2 6
    1.075 3 7
    1.078 4 8
    1.078 5 9
C4H4Se selenophene 1.075 2 6
    1.075 3 7
    1.078 4 8
    1.078 5 9
C5H5 cyclopentadienyl radical 1.078 1 6
    1.076 2 7
    1.077 3 8
    1.077 4 9
    1.076 5 10
C5H5- cylopentadienyl anion 1.082 1 6
    1.082 2 7
    1.082 3 8
    1.082 4 9
    1.082 5 10
C4H5N Pyrrole 1.074 3 7
    1.074 4 8
    1.075 5 9
    1.075 6 10
C4H5N (E)-2-Butenenitrile 1.087 1 4
    1.089 2 4
    1.089 3 4
    1.083 5 6
    1.081 7 8
C4H5N (Z)-2-Butenenitrile 1.079 3 4
    1.083 5 6
    1.086 7 8
    1.089 7 9
    1.089 7 10
C4H5N Cyclopropanecarbonitrile 1.079 5 6
    1.079 1 9
    1.079 4 9
    1.079 2 10
    1.079 3 10
H2NCH2COOH Glycine 1.089 4 7
    1.089 4 8
CH2CHCONH2 Acrylamide 1.083 1 6
    1.080 5 9
    1.079 5 10
CH3OCH2CN Methoxyacetonitrile 1.084 1 6
    1.090 1 7
    1.092 1 8
    1.086 3 9
    1.093 3 10
CH3SO2NH2 methanesulfonamide 1.085 1 6
    1.084 1 7
    1.084 1 8
C3H5ClO Oxirane, (chloromethyl)- 1.084 1 6
    1.086 1 7
    1.081 3 8
    1.083 4 9
    1.082 4 10
C5H6 1-Buten-3-yne, 2-methyl- 1.087 1 2
    1.089 1 3
    1.089 1 4
    1.062 5 6
    1.079 9 10
    1.080 9 11
C5H6 1,3-Cyclopentadiene 1.077 3 7
    1.077 4 8
    1.092 1 9
    1.092 2 9
    1.077 5 10
    1.077 6 11
C5H6 3-Penten-1-yne, (Z)- 1.062 1 2
    1.081 4 5
    1.083 6 7
    1.086 8 11
    1.090 9 11
    1.090 10 11
C5H6 3-Penten-1-yne, (E)- 1.090 1 2
    1.090 1 3
    1.088 1 4
    1.083 5 6
    1.083 7 8
    1.062 10 11
C5H6 Bicyclo[2.1.0]pent-2-ene 1.078 1 6
    1.078 2 7
    1.077 3 8
    1.077 4 9
    1.084 5 10
    1.083 5 11
C5H6 Cyclopropylacetylene 1.080 1 3
    1.062 6 7
    1.079 4 8
    1.079 4 9
    1.079 5 10
    1.079 5 11
C5H6 Propellane 1.080 1 6
    1.080 1 7
    1.080 3 8
    1.080 3 9
    1.080 4 10
    1.080 4 11
C3H6N2 3-Aminopropionitrile 1.087 4 6
    1.087 5 6
    1.090 7 9
    1.090 8 9
C4H6N+ pyrrole, protonated 1.074 2 8
    1.074 3 9
    1.076 4 10
    1.076 5 11
C4H6N+ pyrrole, beta-protonated 1.078 2 7
    1.074 3 8
    1.094 4 9
    1.075 5 10
    1.094 4 11
C4H6N+ pyrrole, alpha-protonated 1.091 2 7
    1.079 3 8
    1.077 4 9
    1.075 5 10
    1.091 2 11
CH3COOCH3 methyl acetate 1.084 1 6
    1.087 1 7
    1.087 1 8
    1.084 5 9
    1.086 5 10
    1.086 5 11
CH2CHOCHCH2 Vinyl ether 1.061 2 6
    1.061 3 7
    1.061 4 8
    1.065 4 9
    1.061 5 10
    1.065 5 11
HCOOC2H5 Ethyl formate 1.088 1 6
    1.087 1 7
    1.087 1 8
    1.088 2 9
    1.088 2 10
    1.091 4 11
C2H6N2O Urea, methyl- 1.090 1 2
    1.085 1 3
    1.090 1 4
C3H6O2 1,3-Dioxolane 1.092 1 6
    1.092 1 7
    1.093 2 8
    1.093 3 9
    1.086 3 10
    1.086 2 11
C4H6O Cyclobutanone 1.085 5 6
    1.087 5 7
    1.088 3 8
    1.088 4 9
    1.089 3 10
    1.089 4 11
C4H6O Furan, 2,3-dihydro- 1.075 1 2
    1.077 3 4
    1.091 6 8
    1.089 7 8
    1.087 9 11
    1.090 10 11
C4H6O Furan, 2,5-dihydro- 1.093 2 6
    1.093 2 7
    1.093 5 8
    1.093 5 9
    1.078 3 10
    1.078 4 11
CHOCHCHCH3 2-Butenal 1.105 4 6
    1.083 3 7
    1.086 2 8
    1.087 1 9
    1.090 1 10
    1.090 1 11
C4H6O cis-2-butenal 1.089 1 6
    1.082 2 7
    1.081 3 8
    1.087 4 9
    1.089 4 10
    1.089 4 11
C2H6O2S Dimethyl sulfone 1.086 4 6
    1.086 5 7
    1.085 4 8
    1.085 4 9
    1.085 5 10
    1.085 5 11
CH2CHSCHCH2 Divinyl sulfide 1.082 2 6
    1.081 3 7
    1.079 4 8
    1.079 4 9
    1.079 5 10
    1.079 5 11
C4H6S Thiophene, 2,3-dihydro- 1.088 1 2
    1.085 1 3
    1.089 4 5
    1.093 4 6
    1.078 7 8
    1.080 9 10
C4H6S Thiophene, 2,5-dihydro- 1.088 2 6
    1.088 2 7
    1.088 3 8
    1.088 3 9
    1.081 4 10
    1.081 5 11
CH3SSSCH3 dimethyl trisulfide 1.091 4 6
    1.091 5 7
    1.091 4 8
    1.090 4 9
    1.091 5 10
    1.090 5 11
CH3CCl2CH3 Propane, 2,2-dichloro- 1.085 4 6
    1.085 5 7
    1.088 4 8
    1.088 4 9
    1.088 5 10
    1.088 5 11
C5H7 cyclopentenyl radical 1.415 1 6
    1.076 2 7
    1.076 3 8
    1.088 4 9
    1.088 4 10
    1.088 5 11
    1.088 5 12
C5H7 1,3-pentadienyl radical 1.359 4 6
    1.080 3 7
    1.080 4 8
    1.078 5 9
    1.077 5 10
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.091 3 6
    1.088 4 7
    1.087 4 8
    1.088 4 9
    1.088 5 10
    1.087 5 11
    1.088 5 12
CH3CH2CH2CN Butanenitrile 1.089 3 6
    1.089 3 7
    1.089 4 8
    1.089 4 9
    1.088 5 10
    1.089 5 11
    1.089 5 12
C3H7NO dimethylformamide 1.100 1 6
    1.083 4 7
    1.090 4 8
    1.090 4 9
    1.086 5 10
    1.091 5 11
    1.091 5 12
CH2CHCHClCH3 1-Butene, 3-chloro- 1.079 1 4
    1.081 3 4
    1.086 5 6
    1.088 7 10
    1.087 8 10
    1.089 9 10
    1.083 2 11
CH2ClCHCHCH3 2-Butene, 1-chloro- 1.085 1 6
    1.085 1 7
    1.083 2 8
    1.085 3 9
    1.088 4 10
    1.090 4 11
    1.090 4 12
CH2CHCH2CH2Cl 1-Butene, 4-chloro- 1.080 1 4
    1.082 3 4
    1.091 5 6
    1.085 7 9
    1.085 8 9
    1.083 2 10
    1.092 6 11
CH2CClCH2CH3 1-Butene, 2-chloro- 1.088 1 2
    1.088 1 3
    1.088 1 4
    1.091 5 6
    1.091 5 7
    1.079 8 9
    1.078 8 12
CH3CClCHCH3 2-Butene, 2-chloro-, (Z)- 1.088 1 4
    1.088 4 5
    1.088 4 6
    1.084 8 9
    1.085 3 10
    1.090 3 11
    1.090 3 12
CH3CClCHCH3 2-Butene, 2-chloro-, (E)- 1.082 6 7
    1.088 8 10
    1.088 9 10
    1.086 10 12
    1.086 1 2
    1.090 1 3
    1.090 1 4
CHClCHCH2CH3 (Z)-1-Chloro-1-butene 1.088 1 2
    1.089 1 3
    1.089 1 4
    1.092 5 6
    1.092 5 7
    1.077 8 10
    1.083 11 12
CHClCHCH2CH3 (E)-1-Chloro-1-butene 1.084 1 2
    1.079 3 5
    1.090 6 8
    1.092 7 8
    1.089 9 12
    1.089 10 12
    1.088 11 12
C5H8 1,3-Butadiene, 2-methyl- 1.081 1 6
    1.080 1 7
    1.084 3 8
    1.080 4 9
    1.079 4 10
    1.087 5 11
    1.090 5 12
    1.090 5 13
C5H8 Cyclopentene 1.089 1 6
    1.088 1 7
    1.093 2 8
    1.093 3 9
    1.080 4 10
    1.080 5 11
    1.090 3 12
    1.090 2 13
C5H8 Bicyclo[1.1.1]pentane 1.085 1 6
    1.085 5 7
    1.088 2 8
    1.088 2 9
    1.088 3 10
    1.088 3 11
    1.088 4 12
    1.088 4 13
C5H8 1,4-Pentadiene 1.092 1 6
    1.092 1 7
    1.084 2 8
    1.084 3 9
    1.079 4 10
    1.079 5 11
    1.081 4 12
    1.081 5 13
C5H8 1,2-Pentadiene 1.092 1 6
    1.092 1 7
    1.088 2 8
    1.088 2 9
    1.088 2 10
    1.085 3 11
    1.081 5 12
    1.081 5 13
C5H8 2,3-Pentadiene 1.084 2 6
    1.084 3 7
    1.084 4 8
    1.084 4 9
    1.089 4 10
    1.084 5 11
    1.084 5 12
    1.089 5 13
C5H8 1,2-Butadiene, 3-methyl- 1.081 1 3
    1.081 1 4
    1.086 6 8
    1.086 7 9
    1.091 6 10
    1.091 6 11
    1.091 7 12
    1.091 7 13
C5H8 1-pentyne 1.062 1 6
    1.091 3 7
    1.091 3 8
    1.090 4 9
    1.090 4 10
    1.088 5 11
    1.090 5 12
    1.090 5 13
C5H8 Ethenylcyclopropane 1.081 1 6
    1.085 2 7
    1.079 3 8
    1.081 3 9
    1.079 4 10
    1.080 4 11
    1.079 5 12
    1.080 5 13
C5H8 Cyclobutane, methylene- 1.088 1 6
    1.088 2 7
    1.090 1 8
    1.090 2 9
    1.081 5 10
    1.081 5 11
    1.087 4 12
    1.088 4 13
C5H8 1,3-Pentadiene, (Z)- 1.081 1 6
    1.080 1 7
    1.084 2 8
    1.085 3 9
    1.085 4 10
    1.088 5 11
    1.090 5 12
    1.090 5 13
C5H8 1,3-Pentadiene, (E)- 1.081 1 6
    1.079 1 7
    1.084 2 8
    1.086 3 9
    1.085 4 10
    1.088 5 11
    1.090 5 12
    1.090 5 13
C5H8 Spiropentane 1.081 2 6
    1.081 2 7
    1.081 3 8
    1.081 3 9
    1.081 4 10
    1.081 4 11
    1.081 5 12
    1.081 5 13
C5H8 Bicyclo[2.1.0]pentane 1.079 1 6
    1.079 2 7
    1.090 3 8
    1.090 4 9
    1.087 3 10
    1.087 4 11
    1.084 5 12
    1.080 5 13
C3H8O2 Propylene glycol 1.089 5 6
    1.093 5 7
    1.099 8 9
    1.089 10 11
    1.089 10 12
    1.087 10 13
CHOCH(CH3)CH3 Propanal, 2-methyl- 1.089 2 7
    1.091 3 7
    1.088 6 7
    1.091 4 8
    1.088 5 8
    1.089 1 8
    1.090 9 10
    1.107 11 12
CH3COCH2CH3 2-Butanone 1.085 1 6
    1.090 1 7
    1.090 1 8
    1.088 4 9
    1.087 4 10
    1.087 4 11
    1.093 3 12
    1.093 3 13
C3H8O2 Methane, dimethoxy- 1.093 1 2
    1.093 1 3
    1.085 6 8
    1.085 7 9
    1.090 6 10
    1.094 6 11
    1.090 7 12
    1.094 7 13
C2H3OC2H5 Ethene, ethoxy- 1.079 1 2
    1.077 1 3
    1.086 4 5
    1.093 7 8
    1.094 7 9
    1.087 10 11
    1.087 10 12
    1.088 10 13
CHOCH2CH2CH3 Butanal 1.088 1 2
    1.090 1 3
    1.090 1 4
    1.089 5 6
    1.089 5 7
    1.094 8 9
    1.094 8 10
    1.105 11 12
C3H8O2 1,3-Propanediol 1.090 1 4
    1.092 1 5
    1.093 2 10
    1.094 2 11
    1.097 3 12
    1.088 3 13
C4H8O Cyclobutanol 1.089 1 6
    1.087 2 7
    1.091 2 8
    1.087 3 9
    1.091 3 10
    1.088 4 11
    1.086 4 12
C3H8O2 Hydroperoxide, 1-methylethyl 1.089 4 5
    1.087 4 6
    1.088 4 7
    1.090 8 9
    1.089 8 10
    1.087 8 11
    1.092 12 13
C3H8S2 1,3-Propanedithiol 1.032 1 4
    1.032 1 5
    1.039 2 10
    1.039 2 11
    1.039 3 12
    1.039 3 13
C4H9N Cyclobutylamine 1.089 4 5
    1.089 4 6
    1.089 7 8
    1.089 7 9
    1.094 10 11
    1.088 12 13
    1.086 12 14
CH3CHClCH2CH3 Butane, 2-chloro- 1.088 1 2
    1.087 1 3
    1.090 1 4
    1.088 5 6
    1.092 8 9
    1.091 8 10
    1.090 11 12
    1.087 11 13
    1.088 11 14
CH2ClCH2CH2CH3 Butane, 1-chloro- 1.086 1 2
    1.086 1 3
    1.090 4 5
    1.090 4 6
    1.092 7 8
    1.092 7 9
    1.089 10 11
    1.089 10 12
    1.088 10 13
C5H10 Cyclopentane 1.090 2 6
    1.089 2 7
    1.089 3 8
    1.089 3 9
    1.091 4 10
    1.089 4 11
    1.089 1 12
    1.092 1 13
    1.092 5 14
    1.089 5 15
C5H10 2-Butene, 2-methyl- 1.086 1 2
    1.091 1 3
    1.091 1 4
    1.090 5 6
    1.090 5 7
    1.086 5 8
    1.085 9 10
    1.088 12 13
    1.091 12 14
    1.091 12 15
C5H10 1-Butene, 2-methyl- 1.090 1 2
    1.087 1 3
    1.091 1 4
    1.089 5 6
    1.089 5 7
    1.089 5 8
    1.090 9 10
    1.093 9 11
    1.081 13 14
    1.081 13 15
C5H10 2-Pentene, (Z)- 1.089 1 2
    1.089 1 3
    1.089 1 4
    1.089 5 6
    1.092 5 7
    1.090 8 9
    1.086 8 10
    1.090 8 11
    1.085 12 13
    1.084 14 15
C5H10 2-Pentene, (E)- 1.084 1 2
    1.086 3 4
    1.090 5 8
    1.090 6 8
    1.088 7 8
    1.093 9 11
    1.093 10 11
    1.088 12 15
    1.089 13 15
    1.089 14 15
C5H10 Cyclopropane, 1,1-dimethyl- 1.080 2 6
    1.080 2 7
    1.080 3 8
    1.080 3 9
    1.090 4 10
    1.090 5 11
    1.090 5 12
    1.090 4 13
    1.089 4 14
    1.089 5 15
C3H10N2 1,2-Diaminopropane 1.091 7 8
    1.090 7 9
    1.089 10 11
    1.089 10 12
    1.090 10 13
    1.100 14 15
C4H10O Ethoxy ethane 1.062 2 6
    1.062 2 7
    1.062 3 8
    1.062 3 9
    1.065 4 10
    1.065 5 11
    1.067 4 12
    1.067 4 13
    1.067 5 14
    1.067 5 15
C4H10O 1-Butanol 1.094 1 6
    1.094 1 7
    1.091 2 8
    1.091 2 9
    1.092 3 10
    1.092 3 11
    1.088 4 12
    1.089 4 13
    1.089 4 14
C4H10O Ethanol, 1,1-dimethyl- 2.421 2 5
    2.508 3 5
    2.512 4 5
    3.471 6 9
    1.771 7 9
    1.767 8 9
    1.764 10 13
    3.114 11 13
    1.768 12 13
C4H10O 1-Propanol, 2-methyl- 1.092 1 6
    1.090 3 7
    1.089 3 8
    1.091 3 9
    1.089 4 10
    1.092 4 11
    1.089 4 12
    1.089 2 13
    1.096 2 14
C4H10O Methyl propyl ether 1.085 1 6
    1.093 1 7
    1.093 1 8
    1.097 3 9
    1.097 3 10
    1.090 4 11
    1.090 4 12
    1.090 5 13
    1.090 5 14
    1.088 5 15
C4H10O Propane, 2-methoxy- 1.093 1 2
    1.086 1 3
    1.093 1 4
    1.089 6 7
    1.088 6 8
    1.089 6 9
    1.089 10 11
    1.089 10 12
    1.088 10 13
    1.090 14 15
C4H10O 2-Butanol, (.+/-.)- 1.091 3 4
    1.089 3 5
    1.091 6 7
    1.092 8 9
    1.094 8 10
    1.090 11 12
    1.087 11 13
    1.089 11 14
    1.088 3 15
C(CH3)3SH 2-Propanethiol, 2-methyl- 1.090 3 7
    1.089 3 8
    1.089 3 9
    1.091 4 10
    1.091 5 11
    1.088 4 12
    1.089 4 13
    1.088 5 14
    1.089 5 15
C4H9SH 1-Butanethiol 1.088 2 7
    1.088 2 8
    1.092 3 9
    1.092 3 10
    1.092 4 11
    1.092 4 12
    1.088 5 13
    1.089 5 14
    1.089 5 15
C2H5SC2H5 Diethyl sulfide 1.058 2 6
    1.058 2 7
    1.058 3 8
    1.058 3 9
    1.061 4 10
    1.061 5 11
    1.065 4 12
    1.065 4 13
    1.065 5 14
    1.065 5 15
CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl- 1.088 1 2
    1.091 1 3
    1.089 1 4
    1.089 7 8
    1.089 7 9
    1.091 7 10
    1.088 11 12
    1.089 11 13
    1.093 14 15
CH3CH(SH)CH2CH3 2-Butanethiol 1.090 3 4
    1.090 3 5
    1.091 6 7
    1.093 8 9
    1.092 8 10
    1.090 11 12
    1.087 11 13
    1.089 11 14
    1.087 3 15
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1.086 1 6
    1.086 1 7
    1.088 1 8
    1.091 3 9
    1.088 4 10
    1.088 5 11
    1.089 4 12
    1.091 4 13
    1.089 5 14
    1.090 5 15
C5H11 2-Methylbut-2-yl radical 1.089 1 2
    1.089 1 3
    1.098 1 4
    1.088 5 6
    1.089 5 7
    1.089 5 8
    1.091 9 10
    1.100 9 11
    1.089 13 14
    1.097 13 15
    1.089 13 16
C(CH3)3NH2 2-Propanamine, 2-methyl- 1.090 3 8
    1.091 3 9
    1.091 3 10
    1.091 4 11
    1.091 5 12
    1.088 4 13
    1.089 4 14
    1.088 5 15
C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl- 1.099 4 5
    1.091 4 6
    1.091 7 8
    1.090 7 9
    1.089 7 10
    1.089 11 12
    1.089 11 13
    1.092 11 14
    1.092 15 16
C(NH2)H2CH2CH2CH3 1-Butanamine 1.091 2 8
    1.091 2 9
    1.094 3 10
    1.094 3 11
    1.092 4 12
    1.092 4 13
    1.089 5 14
    1.090 5 15
    1.090 5 16
NH(C2H5)2 diethylamine 1.099 2 7
    1.091 2 8
    1.099 3 9
    1.091 3 10
    1.088 4 11
    1.090 4 12
    1.087 4 13
    1.088 5 14
    1.090 5 15
    1.087 5 16
CH3C(NH2)HCH2CH3 2-Butanamine 1.089 4 5
    1.090 4 6
    1.089 4 7
    1.099 8 9
    1.091 10 11
    1.092 10 12
    1.088 13 14
    1.089 13 15
    1.091 13 16
C5H12 Butane, 2-methyl- 1.089 1 4
    1.090 2 4
    1.088 3 4
    1.092 5 7
    1.094 6 7
    1.095 8 9
    1.088 10 13
    1.090 11 13
    1.091 12 13
    1.090 14 17
    1.090 15 17
    1.091 16 17
C5H12 Pentane 1.094 1 6
    1.094 1 7
    1.092 2 8
    1.092 2 9
    1.092 3 10
    1.092 3 11
    1.089 4 12
    1.089 5 13
    1.090 4 14
    1.090 4 15
    1.090 5 16
    1.090 5 17
C5H12 Propane, 2,2-dimethyl- 1.090 2 6
    1.090 2 7
    1.090 2 8
    1.090 3 9
    1.090 3 10
    1.090 3 11
    1.090 4 12
    1.090 4 13
    1.090 4 14
    1.090 5 15
    1.090 5 16
    1.090 5 17
Si(CH3)4 tetramethylsilane 1.090 2 6
    1.090 2 7
    1.090 2 8
    1.090 3 9
    1.090 3 10
    1.090 3 11
    1.090 4 12
    1.090 4 13
    1.090 4 14
    1.090 5 15
    1.090 5 16
    1.090 5 17
NC4H12+ tetramethyl ammonium cation 1.085 2 6
    1.085 2 7
    1.085 2 8
    1.085 3 9
    1.085 3 10
    1.085 3 11
    1.085 4 12
    1.085 4 13
    1.085 4 14
    1.085 5 15
    1.085 5 16
    1.085 5 17
CF3CHO trifluoroacetaldehyde 1.099 2 7
CCl3CHO trichloroacetaldehyde 1.098 2 7
C6H2 hexatriyne 1.060 5 7
    1.060 6 8
C2H2N4 sym-tetrazine 1.073 1 7
    1.073 2 8
C4H2N2 Fumaronitrile 1.079 1 7
    1.079 2 8
C3H2O3 vinylene carbonate 1.071 5 7
    1.071 6 8
CF3CH2F 1,1,1,2-tetrafluoroethane 1.087 2 7
    1.087 2 8
CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1.084 1 4
    1.084 1 5
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1.085 1 3
    1.085 2 4
CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1.085 1 3
    1.085 2 4
CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1.085 1 3
    1.085 2 4
C3H3N3 1,3,5-Triazine 1.029 1 7
    1.029 2 8
    1.029 3 9
C4H3ClO Furan, 2-chloro 1.073 2 7
    1.074 3 8
    1.072 4 9
C6H4 Benzyne 1.076 3 7
    1.076 4 8
    1.080 5 9
    1.080 6 10
C6H4 (Z)-Hexa-1,5-diyne-3-ene 1.065 1 5
    1.065 2 6
    1.056 7 9
    1.056 8 10
C6H4 (E)-Hexa-1,5-diyne-3-ene 1.068 1 5
    1.068 2 6
    1.058 7 9
    1.058 8 10
C4H4N2 Succinonitrile 1.088 1 7
    1.088 1 8
    1.088 2 9
    1.088 2 10
C4H4N2 1,3-Diazine 1.078 1 7
    1.081 2 8
    1.082 3 9
    1.082 4 10
C2H4N4 1H-Tetrazole, 5-methyl- 1.088 3 4
    1.088 3 5
    1.084 3 6
C2H4N4 1H-Tetrazole, 1-methyl- 1.073 1 6
    1.085 7 8
    1.085 7 9
    1.085 7 10
C2H4N4 2H-Tetrazole, 2-methyl- 1.072 1 2
    1.085 7 10
    1.083 8 10
    1.085 9 10
C2H4CO3 Ethylene carbonate 1.085 5 7
    1.090 5 8
    1.085 6 9
    1.090 6 10
C4H4O2 2-Oxetanone, 4-methylene- 1.078 1 2
    1.077 1 3
    1.086 7 8
    1.086 7 9
C3H4S3 1,3-Dithiolane-2-thione 1.087 7 8
    1.087 2 8
    1.087 9 10
    1.087 1 10
C3H4O2S 2H-Thiete-1,1-dioxide 1.076 4 5
    1.078 6 7
    1.087 8 9
    1.087 8 10
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile 1.082 1 3
    1.085 2 3
    1.082 4 6
    1.085 5 6
    1.074 8 9
C2H5NO3 Nitric acid, ethyl ester 1.086 5 7
    1.086 5 8
    1.088 6 9
    1.087 6 10
    1.087 6 11
C4H5NO Isoxazole, 5-methyl- 1.088 1 2
    1.085 1 3
    1.088 1 4
    1.076 8 9
    1.073 10 11
C4H5NO 3-Methylisoxazole 1.088 1 2
    1.086 1 3
    1.088 1 4
    1.073 9 10
    1.075 5 11
C4H5NS 4-Methylthiazole 1.078 1 3
    1.088 4 7
    1.087 5 7
    1.088 6 7
    1.075 10 11
C3H5ClO2 Carbonochloridic acid, ethyl ester 1.087 2 4
    1.087 3 4
    1.087 5 8
    1.088 6 8
    1.087 7 8
C6H6 Benzene 1.080 1 7
    1.080 2 8
    1.080 3 9
    1.080 4 10
    1.080 5 11
    1.080 6 12
C6H6 Prismane 1.077 1 7
    1.077 2 8
    1.077 3 9
    1.077 4 10
    1.077 5 11
    1.077 6 12
C6H6 Benzvalene 1.075 1 7
    1.075 2 8
    1.079 3 9
    1.079 4 10
    1.076 5 11
    1.076 6 12
C6H6 Hexa-1,5-diene-3-yne 1.082 3 7
    1.082 4 8
    1.079 5 9
    1.079 5 10
    1.079 6 11
    1.079 6 12
C6H6 2,4-Hexadiyne 1.088 5 7
    1.088 5 8
    1.088 5 9
    1.088 6 10
    1.088 6 11
    1.088 6 12
C6H6 Trimethylenecycopropane 1.079 4 7
    1.079 4 8
    1.079 5 9
    1.079 5 10
    1.079 6 11
    1.079 6 12
C6H6 Dewar Benzene 1.528 2 7
    1.344 6 7
    1.528 2 8
    1.344 5 8
    1.079 5 9
    1.079 6 10
C6H6 1,2,4,5-Hexatetraene 1.082 1 7
    1.082 2 8
    1.081 5 9
    1.081 5 10
    1.081 6 11
    1.081 6 12
C6H6 Fulvene 1.080 2 7
    1.080 2 8
    1.078 3 9
    1.078 4 10
    1.078 5 11
    1.078 6 12
C4H6N2 1H-Imidazole, 2-methyl- 1.089 1 2
    1.085 1 3
    1.089 1 4
    1.074 9 10
    1.074 11 12
C5H6N+ Pyridinium 1.077 2 8
    1.077 3 9
    1.077 4 10
    1.077 5 11
    1.079 6 12
C4H6O2 2-Propenoic acid, methyl ester 1.083 1 4
    1.087 2 4
    1.087 3 4
    1.080 8 9
    1.079 10 12
    1.080 11 12
C4H6O2 γ–Butyrolactone 1.085 2 7
    1.091 2 8
    1.089 3 9
    1.086 3 10
    1.085 4 11
    1.090 4 12
C4H6O2 Crotonic Acid 1.081 2 7
    1.083 3 8
    1.087 4 9
    1.090 4 10
    1.090 4 11
C3H6O3 1,3,5-Trioxane 1.082 1 7
    1.098 1 8
    1.082 2 9
    1.098 2 10
    1.082 3 11
    1.098 3 12
C4H6O2 2,3-Butanedione 1.088 3 7
    1.088 4 8
    1.088 3 9
    1.085 3 10
    1.088 4 11
    1.085 4 12
C5H6O 2-methylfuran 1.074 3 7
    1.075 4 8
    1.075 5 9
    1.086 6 10
    1.088 6 11
    1.089 6 12
C5H6O Pentadienal 1.102 1 7
    1.081 3 8
    1.085 4 9
    1.082 5 10
    1.081 6 11
    1.078 6 12
C5H6O 3-Methylfuran 1.074 2 7
    1.074 3 8
    1.076 5 9
    1.088 6 10
    1.089 6 11
    1.089 6 12
C2H6N2O2 Dimethylnitroamine 1.091 3 6
    1.084 4 6
    1.083 5 6
    1.091 7 10
    1.083 8 10
    1.084 9 10
C2H6N2O2 (E)-Azodioxymethane 1.082 5 7
    1.087 5 8
    1.087 5 9
    1.082 6 10
    1.087 6 11
    1.087 6 12
C3H6S3 1,3,5-Trithiane 1.089 1 7
    1.089 2 8
    1.089 3 9
    1.085 1 10
    1.085 2 11
    1.085 3 12
C5H6S Thiophene, 2-methyl- 1.078 1 2
    1.079 3 4
    1.075 6 7
    1.087 9 12
    1.089 10 12
    1.089 11 12
C2H6O3S Sulfurous acid, dimethyl ester 1.084 5 7
    1.083 6 8
    1.087 5 9
    1.091 5 10
    1.086 6 11
    1.086 6 12
C5H6S Thiophene, 3-methyl- 1.079 1 2
    1.076 5 6
    1.087 8 11
    1.089 9 11
    1.089 10 11
    1.076 4 12
C4H6OS Dihydro-3-(2H)-thiophenone 1.087 2 3
    1.091 2 4
    1.088 5 6
    1.085 5 7
    1.086 8 10
    1.089 8 12
C4H6OS Dihydro-2-(3H)-thiophenone 1.087 1 2
    1.092 1 3
    1.088 4 5
    1.090 4 6
    1.088 7 8
    1.085 7 9
C4H6OS Vinyl sulfoxide 1.082 3 7
    1.082 4 8
    1.079 5 9
    1.079 6 10
    1.081 5 11
    1.081 6 12
C3H6S3 Carbonotrithioic acid, dimethyl ester 1.085 5 7
    1.085 6 8
    1.086 5 9
    1.085 5 10
    1.085 6 11
    1.086 6 12
C4H6OS 4,5-dihydrothiophene-3-ol 1.076 2 7
    1.092 4 8
    1.085 5 9
    1.094 4 10
    1.088 5 11
C4H6OS 2,5-dihydrothiophene-3-ol 1.088 2 7
    1.081 4 8
    1.088 5 9
    1.088 2 10
    1.088 5 11
C4H6OS 4,5-dihydrothiophene-2-ol 1.080 3 7
    1.089 4 8
    1.088 5 9
    1.093 4 10
    1.085 5 11
C4H6OS 2,3-dihydrothiophene-2-ol 1.091 2 7
    1.093 3 8
    1.079 4 9
    1.078 5 10
    1.089 3 11
C6H7+ benzene, protonated 1.101 1 7
    1.101 1 8
    1.080 2 9
    1.080 3 10
    1.078 4 11
    1.078 5 12
    1.082 6 13
C5H7N 1H-Pyrrole, 1-methyl- 1.087 1 2
    1.087 1 3
    1.089 1 4
    1.075 5 6
    1.075 7 8
    1.076 9 10
    1.076 11 12
C5H7N Cyclobutanecarbonitrile 1.088 3 7
    1.088 4 8
    1.086 4 9
    1.088 5 10
    1.087 5 11
    1.088 6 12
    1.087 6 13
C5H7N (E)-3-Pentenenitrile 1.090 1 4
    1.089 2 4
    1.088 3 4
    1.085 5 6
    1.084 7 8
    1.089 9 12
    1.090 9 13
C5H7N (Z)-2-Pentenenitrile 1.080 3 4
    1.084 5 6
    1.089 7 8
    1.092 7 9
    1.088 10 11
    1.089 10 12
    1.088 10 13
C5H7N (E)-2-Pentenenitrile 1.080 3 4
    1.084 5 6
    1.092 7 9
    1.092 8 9
    1.088 10 13
    1.089 11 13
    1.089 12 13
HCONH2CN2H4 formamide aminomethanimine dimer 1.099 4 10
    1.091 6 12
NH2COOC2H5 Urethane 1.087 1 2
    1.088 1 3
    1.087 1 4
    1.090 5 6
    1.093 5 7
CH3CH(NH2)COOH Alanine 1.086 2 9
    1.090 2 10
    1.093 3 11
    1.088 2 12
C4H7NO Methacrylamide 1.087 4 7
    1.373 1 11
    1.503 4 13
NH2CH2CH2COOH β–alanine 1.092 2 9
    1.089 2 10
    1.086 3 11
    1.093 3 12
CH3NHCH2COOH Sarcosine 1.092 3 8
    1.094 2 9
    1.087 2 10
    1.091 3 11
    1.088 2 12
CH3CH(CH3)ONO Isopropyl nitrite 1.090 1 2
    1.089 3 6
    1.089 4 6
    1.088 5 6
    1.088 7 10
    1.087 8 10
    1.088 9 10
C4H7NO 2-Pyrrolidinone 1.091 3 8
    1.086 3 9
    1.087 4 10
    1.089 4 11
    1.093 5 12
    1.088 5 13
C4H7NO Oxazole, 4,5-dihydro-2-methyl- 1.088 2 7
    1.088 2 8
    1.089 3 9
    1.089 3 10
    1.088 1 11
    1.088 1 12
    1.084 1 13
C4H7NO Ethoxyacetonitrile 1.088 1 7
    1.087 1 8
    1.087 1 9
    1.095 2 10
    1.095 2 11
    1.095 4 12
    1.095 4 13
C6H8 1,4-Cyclohexadiene 1.083 6 7
    1.083 5 8
    1.083 4 9
    1.083 3 10
    1.094 1 11
    1.094 2 12
    1.094 1 13
    1.094 2 14
C6H8 Bicyclo[3.1.0]hex-2-ene 1.078 1 7
    1.092 2 8
    1.092 2 9
    1.079 3 10
    1.082 4 11
    1.081 4 12
    1.079 5 13
    1.079 6 14
C6H8 (E)-hexa-1,3,5-triene 1.085 2 7
    1.085 1 8
    1.084 3 9
    1.084 4 10
    1.079 5 11
    1.079 6 12
    1.081 6 13
    1.081 5 14
C6H8 Bicyclo[2.1.1]hex-2-ene 1.077 1 7
    1.077 2 8
    1.085 3 9
    1.085 4 10
    1.088 5 11
    1.088 6 12
    1.090 6 13
    1.090 5 14
C6H8 3-Methylenecyclopentene 1.089 1 2
    1.089 1 3
    1.091 4 5
    1.091 4 6
    1.080 7 8
    1.081 7 9
    1.080 11 12
    1.080 13 14
C6H8 (Z)-hexa-1,3,5-triene 1.084 1 7
    1.084 2 8
    1.082 3 9
    1.082 4 10
    1.081 5 11
    1.081 6 12
    1.079 5 13
    1.079 6 14
C6H8 Bicyclo[2.2.0]hex-1(4)-ene 1.089 6 7
    1.089 6 8
    1.089 5 9
    1.089 5 10
    1.089 3 11
    1.089 3 12
    1.089 4 13
    1.089 4 14
C6H8 (Z)-hexa-2,3,4-triene 1.087 1 7
    1.090 2 7
    1.090 3 7
    1.087 4 8
    1.090 5 8
    1.090 6 8
    1.084 9 13
    1.084 10 14
C3H8O3 1,2,3-Propanetriol 1.092 1 3
    1.090 2 3
    1.090 4 5
    1.092 6 8
    1.093 7 8
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1.086 5 9
    1.086 6 10
    1.084 5 11
    1.084 6 12
    1.090 5 13
    1.090 6 14
C5H8O 2H-Pyran, 3,4-dihydro- 1.080 1 2
    1.079 3 4
    1.090 5 7
    1.093 6 7
    1.091 8 10
    1.090 9 10
    1.086 11 13
    1.095 12 13
C5H8O Cyclopentanone 1.092 3 7
    1.092 4 8
    1.087 3 9
    1.087 4 10
    1.087 5 11
    1.087 6 12
    1.091 5 13
    1.091 6 14
C4H8O2 1,4-Dioxane 1.096 1 7
    1.096 2 8
    1.096 4 9
    1.096 3 10
    1.088 2 11
    1.088 1 12
    1.088 4 13
    1.088 3 14
C4H8O2 Ethyl acetate 1.083 1 7
    1.087 1 8
    1.087 1 9
    1.088 5 10
    1.088 5 11
    1.088 6 12
    1.087 6 13
    1.087 6 14
C4H8O2 1,3-Dioxolane, 2-methyl- 1.088 1 2
    1.087 1 3
    1.087 1 4
    1.099 5 6
    1.086 9 10
    1.094 9 11
    1.090 12 13
    1.089 12 14
C4H8O2 1,3-Dioxane 1.084 1 7
    1.102 1 8
    1.086 4 9
    1.098 4 10
    1.086 5 11
    1.098 5 12
    1.089 6 13
    1.090 6 14
N(CH3)2CONH2 Urea, N,N-dimethyl- 1.093 7 10
    1.088 8 10
    1.083 9 10
    1.090 11 14
    1.085 12 14
    1.091 13 14
NH2CONHC2H5 Urea, ethyl- 1.089 1 2
    1.087 1 3
    1.088 1 4
    1.092 5 6
    1.093 5 7
C5H8O Methyl cyclopropyl ketone 1.085 3 7
    1.090 3 8
    1.090 3 9
    1.080 4 10
    1.079 5 11
    1.079 5 12
    1.079 6 13
    1.079 6 14
C4H8O2 Ethene, 1,1-dimethoxy- 1.034 1 3
    1.034 1 4
    1.045 7 9
    1.045 8 10
    1.053 7 11
    1.053 7 12
    1.053 8 13
    1.053 8 14
C5H8O Furan, 2,3-dihydro-5-methyl- 1.087 1 2
    1.090 1 3
    1.089 5 6
    1.091 5 7
    1.076 8 9
    1.089 10 11
    1.086 10 12
    1.089 10 13
C3H8O2S (Methylsulfonyl)ethane 1.086 1 2
    1.087 1 3
    1.088 1 4
    1.089 5 6
    1.088 5 7
    1.086 8 9
    1.086 8 10
    1.085 8 11
C4H8OS s-Ethyl thioacetate 1.088 4 7
    1.085 5 7
    1.088 6 7
    1.087 8 10
    1.087 9 10
    1.088 11 14
    1.088 12 14
    1.088 13 14
C4H8Cl2 1,4-Dichlorobutane 1.086 3 7
    1.086 3 8
    1.086 4 9
    1.086 4 10
    1.090 5 11
    1.090 6 12
    1.090 6 13
    1.090 5 14
C4H8Cl2 Butane, 1,2-dichloro- 1.083 2 4
    1.085 3 4
    1.087 5 7
    1.091 1 8
    1.087 9 12
    1.088 10 12
    1.089 11 12
    1.090 8 13
C4H8Cl2 Butane, 1,3-dichloro- 1.088 1 2
    1.087 1 3
    1.090 1 4
    1.088 5 6
    1.091 8 9
    1.089 8 10
    1.086 11 12
    1.084 11 13
C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)- 1.086 3 7
    1.086 4 8
    1.086 4 9
    1.086 3 10
    1.088 3 11
    1.088 4 12
    1.087 6 13
    1.087 5 14
C4H8O2 Butanoic acid 1.087 2 7
    1.090 2 8
    1.091 3 9
    1.089 3 10
    1.088 4 11
    1.089 4 12
    1.089 4 13
C5H9N Pentanenitrile 1.088 3 7
    1.091 1 8
    1.091 1 9
    1.092 2 10
    1.092 2 11
    1.089 3 12
    1.089 3 13
    1.089 4 14
    1.089 4 15
C5H9N Propanenitrile, 2,2-dimethyl- 1.088 3 7
    1.088 4 8
    1.088 5 9
    1.088 3 10
    1.088 3 11
    1.088 4 12
    1.088 4 13
    1.088 5 14
    1.088 5 15
C5H9N 1,2,3,6-Tetrahydropyridine 1.083 1 2
    1.083 3 4
    1.092 5 7
    1.094 6 7
    1.092 8 10
    1.089 9 10
    1.090 11 13
    1.094 12 13
C5H9N Butanenitrile, 2-methyl- 1.089 3 4
    1.087 3 5
    1.087 3 6
    1.090 7 8
    1.088 7 9
    1.088 7 10
    1.091 11 12
    1.090 11 13
    1.092 14 15
C4H9NO Butanamide 1.090 1 2
    1.088 1 3
    1.090 1 4
    1.089 5 6
    1.088 5 7
    1.092 8 9
    1.094 8 10
C4H9NO Propanamide, 2-methyl- 1.089 1 2
    1.088 1 3
    1.089 1 4
    1.089 5 6
    1.088 5 7
    1.092 8 9
    1.089 5 15
C4H9ClO 1-Chloro-2-ethoxyethane 1.089 4 7
    1.084 1 8
    1.084 1 9
    1.095 3 10
    1.095 3 11
    1.087 4 12
    1.087 4 13
    1.096 5 14
    1.096 5 15
C6H10 cyclohexene 1.083 1 7
    1.083 2 8
    1.094 3 9
    1.094 4 10
    1.091 3 11
    1.091 4 12
    1.093 5 13
    1.093 6 14
    1.090 5 15
    1.090 6 16
C6H10 1,5-Hexadiene 1.093 1 7
    1.091 1 8
    1.093 2 9
    1.091 2 10
    1.085 3 11
    1.085 4 12
    1.079 5 13
    1.081 5 14
    1.079 6 15
    1.081 6 16
C6H10 1-Hexyne 1.089 1 2
    1.090 1 3
    1.090 1 4
    1.092 5 6
    1.092 5 7
    1.091 8 9
    1.091 8 10
    1.091 11 12
    1.091 11 13
    1.062 14 15
C6H10 Cyclopentene, 1-methyl- 1.082 2 3
    1.091 4 7
    1.091 5 7
    1.088 6 7
    1.094 8 10
    1.091 9 10
    1.090 11 13
    1.088 12 13
    1.093 14 16
    1.090 15 16
C6H10 2-Hexyne 1.089 1 7
    1.088 2 8
    1.090 1 9
    1.090 1 10
    1.090 5 11
    1.090 5 12
    1.092 3 13
    1.092 3 14
    1.088 2 15
    1.088 2 16
C6H10 1-Butyne, 3,3-dimethyl- 1.052 6 7
    1.073 3 8
    1.073 4 9
    1.073 5 10
    1.075 3 11
    1.075 3 12
    1.075 4 13
    1.075 4 14
    1.075 5 15
    1.075 5 16
C6H10 3-Hexyne 1.090 3 7
    1.090 3 8
    1.090 4 9
    1.090 4 10
    1.088 5 11
    1.088 5 12
    1.088 5 13
    1.088 6 14
    1.088 6 15
    1.088 6 16
C6H10 Cyclopentene, 3-methyl- 1.081 1 2
    1.081 3 4
    1.093 5 7
    1.090 6 7
    1.089 8 10
    1.091 9 10
    1.095 11 12
    1.090 13 16
    1.090 14 16
    1.090 15 16
C6H10 Cyclopentene, 4-methyl- 1.523 1 2
    2.453 3 4
    4.230 5 7
    4.500 6 7
    2.487 8 10
    3.051 9 10
    3.206 11 12
    4.196 13 16
    2.641 14 16
    2.587 15 16
C6H10 2,4-Hexadiene, (E,Z)- 1.088 1 2
    1.090 1 3
    1.090 1 4
    1.086 5 6
    1.090 5 7
    1.090 5 8
    1.084 9 10
    1.084 11 12
    1.084 13 14
    1.085 15 16
C6H10 2,4-Hexadiene, (E,E)- 1.088 1 7
    1.088 2 8
    1.090 1 9
    1.090 1 10
    1.090 2 11
    1.090 2 12
    1.086 3 13
    1.086 4 14
    1.085 5 15
    1.085 6 16
C6H10 2,4-Hexadiene, (Z,Z)- 1.084 1 2
    1.082 3 4
    1.082 5 6
    1.084 7 8
    1.086 9 12
    1.090 10 12
    1.090 11 12
    1.086 13 16
    1.090 14 16
    1.090 15 16
C6H10 1,4-Hexadiene, (Z)- 1.090 1 2
    1.087 1 3
    1.090 1 4
    1.084 5 6
    1.085 7 8
    1.091 9 10
    1.094 9 11
    1.084 12 13
    1.080 14 15
    1.081 14 16
C6H10 1,4-Hexadiene, (E)- 1.090 1 2
    1.088 1 3
    1.090 1 4
    1.086 5 6
    1.086 7 8
    1.093 9 10
    1.094 9 11
    1.084 12 13
    1.080 14 15
    1.081 14 16
C6H10 1,3-Hexadiene, (Z)- 1.085 1 2
    1.085 3 4
    1.079 5 6
    1.079 7 9
    1.082 8 9
    1.093 10 12
    1.093 11 12
    1.089 13 16
    1.088 14 16
    1.088 15 16
C6H10 1,3-Hexadiene, (E)- 1.079 1 3
    1.081 2 3
    1.084 4 5
    1.084 6 7
    1.086 8 9
    1.093 10 12
    1.093 11 12
    1.088 13 16
    1.089 14 16
    1.089 15 16
C6H10 Bicyclo[3.1.0]hexane 1.080 2 7
    1.081 2 8
    1.089 1 9
    1.088 1 10
    1.090 3 11
    1.090 4 12
    1.091 4 13
    1.091 3 14
    1.080 5 15
    1.080 6 16
C5H10O 2-methylbutyraldehyde 1.103 1 7
    1.097 2 8
    1.092 3 9
    1.092 3 10
    1.088 4 11
    1.088 4 12
    1.090 4 13
    1.089 5 14
    1.087 5 15
    1.087 5 16
C5H10O 3-Pentanone 1.093 3 7
    1.093 3 8
    1.093 4 9
    1.093 4 10
    1.088 5 11
    1.087 5 12
    1.087 5 13
    1.088 6 14
    1.087 6 15
    1.087 6 16
C5H10O Cyclopentanol 1.088 1 3
    1.090 2 3
    1.088 4 6
    1.089 5 6
    1.091 7 9
    1.088 8 9
    1.090 10 12
    1.091 11 12
    1.097 13 14
C5H10O 2-Pentanone 1.089 1 7
    1.090 1 8
    1.090 1 9
    1.089 2 10
    1.089 2 11
    1.093 3 12
    1.093 3 13
    1.085 5 14
    1.090 5 15
    1.090 5 16
C4H10O2 1,3-Butanediol 1.089 5 6
    1.090 5 7
    1.089 5 8
    1.097 9 10
    1.091 11 12
    1.091 11 13
    1.095 14 15
    1.091 14 16
C5H10O Pentanal 1.105 1 7
    1.087 2 8
    1.095 2 9
    1.092 3 10
    1.093 3 11
    1.091 4 12
    1.092 4 13
    1.088 5 14
    1.090 5 15
    1.089 5 16
C4H10O2 1,4-Butanediol 1.091 5 9
    1.091 5 10
    1.091 6 11
    1.091 6 12
    1.095 4 13
    1.095 4 14
    1.095 3 15
    1.095 3 16
C4H10O2 Ethane, 1,2-dimethoxy- 1.086 4 7
    1.086 3 8
    1.094 3 9
    1.094 3 10
    1.094 4 11
    1.094 4 12
    1.095 5 13
    1.095 5 14
    1.095 6 15
    1.095 6 16
C5H10O 2H-Pyran, tetrahydro- 1.094 2 3
    1.090 2 4
    1.091 5 9
    1.091 6 10
    1.091 5 11
    1.091 6 12
    1.099 7 13
    1.099 8 14
    1.088 7 15
    1.088 8 16
C4H10O2 1,1-Dimethoxyethane 1.093 3 7
    1.093 4 8
    1.085 3 9
    1.085 4 10
    1.094 3 11
    1.094 4 12
    1.102 5 13
    1.087 6 14
    1.089 6 15
    1.089 6 16
C5H10O 2-Butanone, 3-methyl- 1.090 3 6
    1.085 4 6
    1.089 5 6
    1.090 7 8
    1.089 10 15
    1.090 12 15
    1.089 13 15
    1.089 14 16
    1.090 11 16
    1.089 9 16
C5H10O Oxetane, 3,3-dimethyl- 1.090 1 2
    1.090 1 3
    1.089 1 4
    1.090 5 6
    1.090 5 7
    1.090 5 8
    1.091 10 12
    1.091 11 13
    1.093 10 14
    1.093 11 15
C4H10OS Diethyl sulfoxide 1.088 1 2
    1.088 1 3
    1.087 1 4
    1.089 5 6
    1.088 5 7
    1.088 5 8
    1.088 9 10
    1.089 9 11
    1.090 12 13
    1.089 12 16
C4H10S2 1,4-Butanedithiol 1.091 5 9
    1.091 5 10
    1.091 6 11
    1.091 6 12
    1.088 4 13
    1.088 4 14
    1.088 3 15
    1.088 3 16
C5H10S 2H-Thiopyran, tetrahydro- 1.090 2 7
    1.094 2 8
    1.091 5 9
    1.091 6 10
    1.092 3 11
    1.092 4 12
    1.091 3 13
    1.091 4 14
    1.088 6 15
    1.088 5 16
C5H10S Cyclopentanethiol 1.088 1 3
    1.090 2 3
    1.088 4 6
    1.089 5 6
    1.091 7 9
    1.088 8 9
    1.089 10 12
    1.091 11 12
    1.090 13 14
C5H10S Thiophene, tetrahydro-2-methyl- 1.089 1 2
    1.090 1 3
    1.088 1 4
    1.086 6 7
    1.088 6 8
    1.090 9 10
    1.091 11 12
    1.090 11 13
    1.090 14 15
    1.092 14 16
C5H10S Thiophene, tetrahydro-3-methyl- 1.089 2 3
    1.089 2 4
    1.089 2 5
    1.087 6 7
    1.088 6 8
    1.092 9 10
    1.086 11 12
    1.088 11 13
    1.091 14 15
    1.090 14 16
C5H10S 3-Ethylthio-1-propene 1.080 1 3
    1.080 2 3
    1.084 4 5
    1.091 6 8
    1.091 7 8
    1.089 10 12
    1.089 11 12
    1.088 13 16
    1.088 14 16
    1.088 15 16
C5H11N Cyclopentanamine 1.100 2 3
    1.088 7 10
    1.088 6 11
    1.090 6 12
    1.090 7 13
    1.091 8 14
    1.091 9 15
    1.090 8 16
    1.090 9 17
C4H11NO Diethylhydroxylamine 1.086 4 8
    1.086 5 9
    1.103 7 10
    1.103 6 11
    1.089 7 12
    1.089 6 13
    1.088 4 14
    1.088 5 15
    1.089 4 16
    1.089 5 17
C5H11Cl Pentane, 1-chloro- 1.089 6 7
    1.086 1 8
    1.086 1 9
    1.090 3 10
    1.090 3 11
    1.093 4 12
    1.093 4 13
    1.092 5 14
    1.092 5 15
    1.090 6 16
    1.090 6 17
C6H12 Cyclopentane, methyl- 1.522 1 2
    2.465 3 5
    1.541 4 5
    4.272 6 8
    1.763 7 8
    3.344 9 11
    2.454 10 11
    1.759 12 14
    2.646 13 14
    2.924 15 18
    1.750 16 18
    2.375 17 18
C6H12 Cyclohexane 1.093 1 7
    1.093 2 8
    1.093 3 9
    1.093 4 10
    1.093 5 11
    1.093 6 12
    1.091 1 13
    1.091 2 14
    1.091 3 15
    1.091 4 16
    1.091 5 17
    1.091 6 18
C6H12 2,3-dimethylbut-1-ene 1.081 1 7
    1.081 1 8
    1.092 3 9
    1.087 4 10
    1.090 4 11
    1.090 4 12
    1.089 5 13
    1.089 5 14
    1.090 5 15
    1.089 6 16
    1.089 6 17
    1.090 6 18
C6H12 hex-1-ene 1.081 1 7
    1.079 1 8
    1.085 2 9
    1.094 3 10
    1.092 3 11
    1.092 4 12
    1.093 4 13
    1.092 5 14
    1.092 5 15
    1.089 6 16
    1.089 6 17
    1.090 6 18
C6H12 (E)-3-methylpent-2-ene 1.090 1 2
    1.090 1 3
    1.086 1 4
    1.086 5 6
    1.091 5 7
    1.090 5 8
    1.089 9 10
    1.089 9 11
    1.094 12 13
    1.090 12 14
    1.086 15 16
    1.089 9 18
C6H12 3-methylenepentane 1.081 1 7
    1.081 1 8
    1.087 3 9
    1.087 4 10
    1.087 3 11
    1.087 4 12
    1.087 5 13
    1.087 6 14
    1.088 5 15
    1.088 6 16
    1.088 5 17
    1.088 6 18
C6H12 (Z)-3-methylpent-2-ene 1.089 1 2
    1.089 1 3
    1.089 1 4
    1.092 5 6
    1.089 5 7
    1.088 8 9
    1.091 8 10
    1.091 8 11
    1.090 12 13
    1.090 12 14
    1.087 12 15
    1.085 17 18
C6H12 cis-1,3-dimethylcyclobutane 1.090 1 7
    1.088 1 8
    1.090 2 9
    1.088 2 10
    1.090 3 11
    1.090 4 12
    1.090 5 13
    1.090 6 14
    1.090 5 15
    1.090 5 16
    1.090 6 17
    1.090 6 18
C6H12 (1r,3r)-1,3-dimethylcyclobutane 1.091 1 7
    1.090 1 8
    1.091 2 9
    1.090 2 10
    1.091 3 11
    1.090 4 12
    1.090 5 13
    1.091 6 14
    1.090 5 15
    1.090 5 16
    1.090 6 17
    1.090 6 18
C6H12 (E)-2-Hexene 1.088 1 7
    1.090 1 8
    1.090 1 9
    1.086 2 10
    1.087 3 11
    1.094 4 12
    1.092 4 13
    1.091 5 14
    1.092 5 15
    1.089 6 16
    1.090 6 17
    1.090 6 18
C6H12 Ethylcyclobutane 1.090 1 2
    1.089 1 3
    1.090 1 4
    1.093 5 6
    1.093 5 7
    1.088 8 9
    1.089 8 10
    1.089 11 12
    1.090 11 13
    1.091 14 15
    1.090 16 17
    1.089 16 18
C6H12 (Z)-hex-2-ene 1.086 1 7
    1.090 1 8
    1.090 1 9
    1.084 2 10
    1.085 3 11
    1.089 4 12
    1.094 4 13
    1.091 5 14
    1.092 5 15
    1.089 6 16
    1.090 6 17
    1.090 6 18
C6H12 cis-1,2-dimethylcyclobutane 1.091 1 7
    1.091 2 8
    1.089 3 9
    1.089 4 10
    1.088 3 11
    1.088 4 12
    1.088 5 13
    1.088 6 14
    1.090 5 15
    1.089 5 16
    1.090 6 17
    1.089 6 18
C6H12 (1R,2R)-1,2-dimethylcyclobutane 1.093 1 7
    1.093 2 8
    1.091 3 9
    1.088 3 10
    1.091 4 11
    1.088 4 12
    1.090 5 13
    1.091 5 14
    1.090 5 15
    1.090 6 16
    1.091 6 17
    1.090 6 18
C4H6(CH3)2 1,1-dimethylcyclobutane 1.088 2 7
    1.088 2 8
    1.090 3 9
    1.090 4 10
    1.090 3 11
    1.090 4 12
    1.090 5 13
    1.090 6 14
    1.091 5 15
    1.091 5 16
    1.091 6 17
    1.091 6 18
C4H12N2 2-Methyl-1,2-propanediamine 1.093 2 10
    1.093 3 10
    1.092 11 13
    1.092 12 14
    1.089 12 15
    1.089 11 16
    1.088 11 17
    1.088 12 18
C4H12N2 1,2-Butanediamine 1.089 4 5
    1.091 4 6
    1.090 4 7
    1.091 11 12
    1.088 11 13
    1.099 14 15
    1.091 14 16
    1.099 17 18
C5H12O 1-Pentanol 1.095 3 4
    1.095 3 5
    1.091 6 7
    1.091 6 8
    1.094 9 10
    1.094 9 11
    1.092 12 13
    1.092 12 14
    1.090 15 16
    1.090 15 17
    1.089 15 18
C5H12O 1-Butanol, 3-methyl- 1.090 2 11
    1.090 3 11
    1.090 5 11
    1.090 6 12
    1.090 4 12
    1.090 1 12
    1.092 7 13
    1.092 8 13
    1.094 9 14
    1.094 10 14
    1.093 17 18
C5H12O 1-Butanol, 2-methyl- 1.087 1 2
    1.092 1 3
    1.089 1 4
    1.097 7 8
    1.093 7 9
    1.094 10 11
    1.089 12 13
    1.089 12 14
    1.090 12 15
    1.091 16 17
    1.094 16 18
C5H12O 3-Pentanol 1.098 1 7
    1.091 2 8
    1.092 2 9
    1.091 3 10
    1.092 3 11
    1.089 4 12
    1.090 4 13
    1.087 4 14
    1.088 5 15
    1.089 5 16
    1.091 5 17
C5H12O 2-Butanol, 3-methyl- 1.089 1 2
    1.086 1 3
    1.092 1 4
    1.088 5 6
    1.090 5 7
    1.089 5 8
    1.098 11 12
    1.094 13 14
    1.092 15 16
    1.088 15 17
    1.089 15 18
C5H12O Butane, 1-methoxy- 1.086 3 7
    1.088 1 8
    1.089 1 9
    1.089 1 10
    1.090 2 11
    1.090 2 12
    1.092 3 13
    1.092 3 14
    1.089 6 15
    1.089 6 16
    1.095 5 17
    1.095 5 18
C5H12O Propane, 2-methoxy-2-methyl- 1.086 4 5
    1.089 3 6
    1.093 4 9
    1.093 4 10
    1.089 8 11
    1.089 7 12
    1.089 7 13
    1.089 8 14
    1.089 7 15
    1.089 8 16
    1.088 3 17
    1.088 3 18
C5H12O 2-Pentanol 1.089 1 2
    1.091 1 3
    1.089 1 4
    1.097 7 8
    1.093 9 10
    1.089 11 12
    1.090 11 13
    1.089 11 14
    1.093 15 16
    1.091 15 17
    1.091 9 18
C5H12S 1-Pentanethiol 1.088 3 4
    1.088 3 5
    1.092 6 7
    1.092 6 8
    1.093 9 10
    1.093 9 11
    1.092 12 13
    1.092 12 14
    1.090 15 16
    1.090 15 17
    1.089 15 18
C5H12S 1-Butanethiol, 3-methyl- 1.093 1 2
    1.087 5 9
    1.087 5 10
    1.092 6 11
    1.092 6 12
    1.089 8 13
    1.089 7 14
    1.090 7 15
    1.090 8 16
    1.090 7 17
    1.090 8 18
C5H12S Butane, 1-(methylthio)- 1.086 3 7
    1.089 1 8
    1.089 1 9
    1.089 1 10
    1.092 2 11
    1.092 2 12
    1.087 3 13
    1.087 3 14
    1.092 6 15
    1.092 6 16
    1.090 5 17
    1.090 5 18
C5H12S 1-Propanethiol, 2,2-dimethyl- 1.090 2 3
    1.089 6 9
    1.089 6 10
    1.090 7 11
    1.090 8 12
    1.089 7 13
    1.089 8 14
    1.090 7 15
    1.090 8 16
    1.090 2 17
    1.090 2 18
C5H12S 1-Butanethiol, 2-methyl- 1.088 1 2
    1.091 1 3
    1.089 1 4
    1.090 7 8
    1.086 7 9
    1.094 10 11
    1.089 12 13
    1.088 12 14
    1.090 12 15
    1.091 16 17
    1.093 16 18
C5H12S 2-Butanethiol, 3-methyl- 1.089 1 2
    1.087 1 3
    1.091 1 4
    1.089 5 6
    1.088 5 7
    1.089 5 8
    1.091 11 12
    1.094 13 14
    1.091 15 16
    1.087 15 17
    1.089 15 18
C5H12S Ethyl propyl sulfide 1.088 1 2
    1.088 1 3
    1.088 1 4
    1.089 5 6
    1.089 5 7
    1.090 9 10
    1.090 9 11
    1.090 12 13
    1.090 12 14
    1.089 15 16
    1.089 15 17
    1.088 15 18
C5H12S Propane, 2-(ethylthio)- 1.088 1 7
    1.091 6 8
    1.087 3 9
    1.087 4 10
    1.088 1 11
    1.088 1 12
    1.088 2 13
    1.088 2 14
    1.090 3 15
    1.090 4 16
    1.089 3 17
    1.089 4 18
C5H12S Propane, 2-methyl-2-(methylthio)- 1.086 4 5
    1.090 3 6
    1.087 4 9
    1.087 4 10
    1.088 8 11
    1.088 7 12
    1.091 7 13
    1.091 8 14
    1.089 7 15
    1.089 8 16
    1.089 3 17
    1.089 3 18
C6H14 Butane, 2,2-dimethyl- 1.090 4 7
    1.089 1 8
    1.091 5 9
    1.091 6 10
    1.090 5 11
    1.090 6 12
    1.090 5 13
    1.090 6 14
    1.089 1 15
    1.089 1 16
    1.093 2 17
    1.093 2 18
    1.091 4 19
    1.091 4 20
C6H14 Butane, 2,3-dimethyl- 1.096 1 3
    1.096 2 4
    1.091 5 9
    1.091 6 10
    1.091 7 11
    1.091 8 12
    1.089 5 13
    1.083 5 14
    1.089 6 15
    1.083 6 16
    1.089 7 17
    1.083 7 18
    1.089 8 19
    1.083 8 20
C6H14 Pentane, 3-methyl- 1.096 1 3
    1.092 2 8
    1.088 2 9
    1.088 2 10
    1.094 4 11
    1.094 5 12
    1.092 4 13
    1.092 5 14
    1.089 6 15
    1.089 7 16
    1.090 6 17
    1.088 6 18
    1.090 7 19
    1.088 7 20
C6H14 Pentane, 2-methyl- 1.088 1 2
    1.090 1 3
    1.089 1 4
    1.088 5 6
    1.089 5 7
    1.091 5 8
    1.090 9 10
    1.092 9 11
    1.095 12 13
    1.095 14 15
    1.089 16 17
    1.091 16 18
    1.089 16 19
    1.093 12 20
C6H14 Hexane 1.089 2 7
    1.089 1 8
    1.090 1 9
    1.090 1 10
    1.090 2 11
    1.090 2 12
    1.092 6 13
    1.092 6 14
    1.092 5 15
    1.092 5 16
    1.094 3 17
    1.094 3 18
    1.094 4 19
    1.094 4 20
CH(CN)3 tricyanomethane 1.092 1 2
CF3CHF2 pentafluoroethane 1.086 2 8
CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane 1.083 1 3
CF3CHFCl 1,1,1,2-tetrafluorochloroethane 1.086 1 3
C4H2O3 Maleic Anhydride 1.076 6 8
    1.076 7 9
C5H4O2 4-Cyclopentene-1,3-dione 1.088 1 8
    1.088 1 9
    1.079 4 10
    1.079 5 11
C5H4O2 furfural 1.074 2 8
    1.074 3 9
    1.075 5 10
    1.101 6 11
C5H5NO 3-Pyridinol 1.084 2 8
    1.080 4 9
    1.079 5 10
    1.081 6 11
C5H5NO 2-Pyridinol 1.078 3 8
    1.080 4 9
    1.078 5 10
    1.081 6 11
C5H5NO 4-Pyridinol 1.082 2 8
    1.081 3 9
    1.079 5 10
    1.081 6 11
C5H5NO 3(2H)-Pyridinone 1.091 2 8
    1.080 4 9
    1.081 5 10
    1.085 6 11
    1.091 2 12
C5H5NO 3(6H)-Pyridinone 1.086 2 8
    1.080 4 9
    1.083 5 10
    1.092 6 11
    1.092 6 12
C5H5NO 3(4H)-Pyridinone 1.085 2 8
    1.092 4 9
    1.081 5 10
    1.079 6 11
    1.092 4 12
C5H5NO 2(5H)-Pyridinone 1.080 3 8
    1.082 4 9
    1.093 5 10
    1.087 6 11
    1.093 5 12
C5H5NO 2(3H)-Pyridinone 1.089 3 8
    1.081 4 9
    1.079 5 10
    1.086 6 11
    1.094 3 12
C5H5NO 4(3H)-Pryidinone 1.086 2 8
    1.092 3 9
    1.079 5 10
    1.080 6 11
    1.092 3 12
C5H5NO 4(1H)-Pryidinone 1.079 2 8
    1.078 3 9
    1.078 5 10
    1.079 6 11
C5H5NO 2(1H)-Pyridinone 1.078 3 8
    1.081 4 9
    1.076 5 10
    1.079 6 11
C6H5F Fluorobenzene 1.079 3 8
    1.079 4 9
    1.080 5 10
    1.080 6 11
    1.080 7 12
C6H5Cl chlorobenzene 1.079 3 8
    1.079 4 9
    1.080 5 10
    1.080 6 11
    1.080 7 12
C6H5Br bromobenzene 1.079 3 8
    1.079 4 9
    1.080 5 10
    1.080 6 11
    1.080 7 12
C6H6O 2,5-Cyclohexadienone 1.080 3 8
    1.080 4 9
    1.082 5 10
    1.082 6 11
    1.094 2 12
    1.094 2 13
C6H6O 2,4-Cyclohexadienone 1.080 2 8
    1.082 3 9
    1.080 4 10
    1.082 5 11
    1.092 6 12
    1.092 6 13
C6H5CH2 benzyl radical 1.081 2 8
    1.080 3 9
    1.079 4 10
    1.080 5 11
    1.081 6 12
    1.078 7 13
    1.078 7 14
C7H7 cycloheptatrienyl radical 1.080 1 8
    1.082 2 9
    1.082 3 10
    1.080 4 11
    1.080 5 12
    1.082 6 13
    1.082 7 14
C7H7+ cycloheptatrienyl cation 1.081 1 8
    1.081 2 9
    1.081 3 10
    1.081 4 11
    1.081 5 12
    1.081 6 13
    1.081 7 14
C6H5NH2 aniline 1.082 2 8
    1.081 3 9
    1.079 4 10
    1.081 5 11
    1.082 6 12
HO2CCHNH2CH2OH Serine 1.092 4 9
    1.095 5 10
    1.086 5 11
C6H5CH3 toluene 1.082 2 8
    1.081 3 9
    1.080 4 10
    1.081 5 11
    1.082 6 12
    1.090 7 13
    1.088 7 14
    1.088 7 15
C7H8 Norbornadiene 1.088 1 8
    1.088 1 9
    1.083 2 10
    1.083 3 11
    1.077 4 12
    1.077 5 13
    1.077 6 14
    1.077 7 15
C5H8O2 Acetylacetone 1.087 1 8
    1.087 1 9
    1.084 4 10
    1.089 4 11
    1.090 4 12
    1.084 5 13
    1.089 5 14
    1.090 5 15
C6H10O cyclohexanone 1.087 2 8
    1.095 2 9
    1.087 3 10
    1.095 3 11
    1.093 4 12
    1.090 4 13
    1.093 5 14
    1.090 5 15
    1.091 6 16
    1.094 6 17
C7H12 Norbornane 1.090 1 8
    1.090 1 9
    1.088 2 10
    1.088 3 11
    1.090 4 12
    1.090 6 13
    1.090 7 14
    1.090 5 15
    1.090 7 16
    1.090 5 17
    1.090 4 18
    1.090 6 19
C6H12O Oxepane 1.088 2 8
    1.095 2 9
    1.091 3 10
    1.092 3 11
    1.092 4 12
    1.091 4 13
    1.091 5 14
    1.094 5 15
    1.091 6 16
    1.092 6 17
    1.094 7 18
    1.089 7 19
C7H16 heptane 1.094 1 8
    1.094 1 9
    1.094 2 10
    1.094 2 11
    1.094 3 12
    1.094 3 13
    1.093 4 14
    1.093 4 15
    1.093 5 16
    1.093 5 17
    1.090 6 18
    1.090 6 19
    1.090 6 20
    1.090 7 21
    1.090 7 22
    1.090 7 23
C7H16 3-methylhexane 1.097 1 2
    1.091 3 9
    1.088 3 10
    1.088 3 11
    1.094 4 12
    1.093 4 13
    1.094 5 14
    1.095 5 15
    1.089 6 16
    1.088 6 17
    1.090 6 18
    1.091 7 19
    1.093 7 20
    1.090 8 21
    1.090 8 22
    1.090 8 23
C7H16 2-methylhexane 1.090 1 8
    1.090 1 9
    1.091 1 10
    1.096 2 11
    1.095 3 12
    1.094 3 13
    1.094 4 14
    1.092 4 15
    1.093 5 16
    1.093 5 17
    1.090 6 18
    1.090 6 19
    1.090 6 20
    1.091 7 21
    1.088 7 22
    1.090 7 23
C4H4N2O2 Uracil 1.075 2 9
    1.079 4 11
C6H4O2 parabenzoquinone 1.081 3 9
    1.081 4 10
    1.081 5 11
    1.081 6 12
C6H4F2 orthodifluorobenzene 1.079 3 9
    1.079 4 10
    1.079 5 11
    1.079 6 12
C6H4F2 1,4-difluorobenzene 1.078 3 9
    1.078 4 10
    1.078 5 11
    1.078 6 12
C6H4Cl2 1,4-dichlorobenzene 1.078 3 9
    1.078 4 10
    1.078 5 11
    1.078 6 12
C6H5NO nitrosobenzene 1.078 2 9
    1.080 3 10
    1.080 4 11
    1.079 5 12
    1.080 6 13
C8H6 Pentalene 1.079 1 9
    1.078 2 10
    1.077 3 11
    1.079 4 12
    1.078 5 13
    1.077 6 14
C6H5CCH phenylacetylene 1.062 8 9
    1.080 3 10
    1.080 4 11
    1.080 5 12
    1.080 6 13
    1.080 7 14
C8H6 benzocyclobutadiene 1.081 1 9
    1.080 2 10
    1.080 3 11
    1.081 4 12
    1.077 5 13
    1.077 6 14
C8H6 Calicene 1.073 3 9
    1.073 4 10
    1.078 5 11
    1.078 6 12
    1.078 7 13
    1.078 8 14
C6H5CHO benzaldehyde 1.099 7 9
    1.078 2 10
    1.078 3 11
    1.079 4 12
    1.078 5 13
    1.081 6 14
C6H5CHCH2 Styrene 1.081 2 9
    1.081 3 10
    1.080 4 11
    1.080 5 12
    1.082 6 13
    1.084 7 14
    1.079 8 15
    1.081 8 16
C8H8 cubane 1.085 1 9
    1.085 2 10
    1.085 3 11
    1.085 4 12
    1.085 5 13
    1.085 6 14
    1.085 7 15
    1.085 8 16
C8H8 cyclooctatetraene 1.084 1 9
    1.084 2 10
    1.084 3 11
    1.084 4 12
    1.084 5 13
    1.084 6 14
    1.084 7 15
    1.084 8 16
C6H5OCH3 Anisole 1.079 2 9
    1.081 3 10
    1.080 4 11
    1.080 5 12
    1.080 6 13
    1.084 8 14
    1.091 8 15
    1.091 8 16
C5H9NO2 Proline 1.092 1 9
    1.087 2 10
    1.086 2 11
    1.088 3 12
    1.088 3 13
    1.088 4 14
    1.099 4 15
C6H5CH2CH3 Ethylbenzene 1.082 2 9
    1.081 3 10
    1.080 4 11
    1.081 5 12
    1.082 6 13
    1.091 7 14
    1.091 7 15
    1.089 8 16
    1.089 8 17
    1.089 8 18
CH3C6H4CH3 meta-xylene 1.083 2 9
    1.081 4 10
    1.081 5 11
    1.082 6 12
    1.090 7 13
    1.088 7 14
    1.090 7 15
    1.090 8 16
    1.088 8 17
    1.090 8 18
C6H12N2 Triethylenediamine 1.090 3 9
    1.090 3 10
    1.090 4 11
    1.090 4 12
    1.090 5 13
    1.090 5 14
    1.090 6 15
    1.090 6 16
    1.090 7 17
    1.090 7 18
    1.090 8 19
    1.090 8 20
C6H12O2 Hexanoic acid 1.089 1 9
    1.090 1 10
    1.090 1 11
    1.092 2 12
    1.092 2 13
    1.094 3 14
    1.094 3 15
    1.091 4 16
    1.091 4 17
    1.092 5 18
    1.092 5 19
C8H14 Bicyclo[2.2.2]octane 1.091 1 9
    1.091 2 10
    1.091 3 11
    1.091 3 12
    1.091 4 13
    1.091 4 14
    1.091 5 15
    1.091 5 16
    1.091 6 17
    1.091 6 18
    1.091 7 19
    1.091 7 20
    1.091 8 21
    1.091 8 22
C8H18 Octane 1.094 1 9
    1.094 1 10
    1.094 2 11
    1.094 2 12
    1.094 3 13
    1.094 3 14
    1.094 4 15
    1.094 4 16
    1.093 5 17
    1.093 5 18
    1.093 6 19
    1.093 6 20
    1.090 7 21
    1.090 7 22
    1.090 7 23
    1.090 8 24
    1.090 8 25
    1.090 8 26
(CH3)3CC(CH3)3 tetramethylbutane 1.090 3 9
    1.088 3 10
    1.088 3 11
    1.090 4 12
    1.088 4 13
    1.088 4 14
    1.090 5 15
    1.088 5 16
    1.088 5 17
    1.090 6 18
    1.088 6 19
    1.088 6 20
    1.090 7 21
    1.088 7 22
    1.088 7 23
    1.090 8 24
    1.088 8 25
    1.088 8 26
C6H5NO2 Nitrobenzene 1.077 2 10
    1.079 3 11
    1.080 4 12
    1.079 5 13
    1.077 6 14
C6H5COOH benzoic acid 1.079 2 10
    1.080 3 11
    1.080 4 12
    1.080 5 13
    1.079 6 14
C8H7N Indole 1.076 2 11
    1.075 3 12
    1.081 4 13
    1.080 5 14
    1.080 6 15
    1.081 7 16
C9H8 Indene 1.081 1 10
    1.081 2 11
    1.081 3 12
    1.082 4 13
    1.079 7 14
    1.079 8 15
    1.092 9 16
    1.092 9 17
C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1.078 2 10
    1.078 3 11
    1.078 4 12
    1.078 5 13
    1.079 6 14
    1.079 7 15
    1.079 8 16
    1.079 9 17
CH3COC6H5 acetophenone 1.085 1 10
    1.089 1 11
    1.089 1 12
    1.080 5 13
    1.079 6 14
    1.080 7 15
    1.080 8 16
    1.080 9 17
C10H8 naphthalene 1.082 1 11
    1.080 2 12
    1.080 3 13
    1.082 4 14
    1.082 5 15
    1.080 6 16
    1.080 7 17
    1.082 8 18
C10H8 Azulene 1.083 1 11
    1.078 2 12
    1.081 3 13
    1.081 4 14
    1.084 5 15
    1.084 6 16
    1.077 9 17
    1.077 10 18
C10H16 adamantane 1.092 1 11
    1.092 2 12
    1.092 3 13
    1.092 4 14
    1.093 9 15
    1.093 9 16
    1.093 10 17
    1.093 10 18
    1.093 7 19
    1.093 7 20
    1.093 8 21
    1.093 8 22
    1.093 5 23
    1.093 5 24
    1.093 6 25
    1.093 6 26
Fe(C5H5)2 ferrocene 1.064 2 12
    1.064 3 13
    1.064 4 14
    1.064 5 15
    1.064 6 16
    1.064 7 17
    1.064 8 18
    1.064 9 19
    1.064 10 20
    1.064 11 21
C12H8 Acenaphthylene 1.081 7 13
    1.081 8 14
    1.081 3 15
    1.081 4 16
    1.081 9 17
    1.081 10 18
    1.078 11 19
    1.078 12 20
C12H8 biphenylene 1.080 5 13
    1.080 6 14
    1.080 7 15
    1.080 8 16
    1.080 9 17
    1.080 10 18
    1.080 11 19
    1.080 12 20
C12H10 biphenyl 1.079 3 13
    1.079 4 14
    1.079 5 15
    1.079 6 16
    1.079 7 17
    1.079 8 18
    1.079 9 19
    1.079 10 20
    1.079 11 21
    1.079 12 22
C14H10 Phenanthrene 1.081 1 15
    1.081 2 16
    1.082 3 17
    1.082 6 18
    1.080 7 19
    1.080 10 20
    1.080 11 21
    1.080 12 22
    1.080 13 23
    1.080 14 24
C14H10 Anthracene 1.082 1 15
    1.080 2 16
    1.080 3 17
    1.082 4 18
    1.082 5 19
    1.080 6 20
    1.080 7 21
    1.082 8 22
    1.083 9 23
    1.083 10 24
C12H10N2 azobenzene 1.080 5 15
    1.080 6 16
    1.078 7 17
    1.078 8 18
    1.080 9 19
    1.080 10 20
    1.080 11 21
    1.080 12 22
    1.080 13 23
    1.080 14 24