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Compare Calculated Bonds for C-H

17 01 10 14 40

G3

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
1.100 0.205

  Species Name Bond Length (Å)
Lowest value CH3SH Methanethiol 1.048
Highest value CH3CH2CH2CH3 Butane 4.718

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
CH Methylidyne 1.108 1 2
CH+ Methylidyne cation 1.105 1 2
CH2- methylene anion 1.138 1 2
    1.138 1 3
CH2 Methylene 1.071 1 2
    1.071 1 3
CH2+ methylene cation 1.082 1 2
    1.082 1 3
CH3- methyl anion 1.118 1 2
    1.118 1 3
    1.118 1 4
CH3 Methyl radical 1.073 1 2
    1.073 1 3
    1.073 1 4
CH3+ methyl cation 1.078 1 2
    1.078 1 3
    1.078 1 4
CH4- Methane anion 1.129 1 2
    1.129 1 3
    1.129 1 4
    1.129 1 5
CH4 Methane 1.078 1 2
    1.078 1 3
    1.078 1 4
    1.078 1 5
CH4+ Methane cation 1.111 1 2
    1.111 1 3
    1.111 1 4
    1.111 1 5
CH3D methane-d 1.079 1 3
    1.079 1 4
    1.079 1 5
CH2D2 methane-d2 1.078 1 2
    1.078 1 3
CHD3 methane-d3 1.078 1 2
C2H- Ethynyl anion 1.062 1 3
C2H Ethynyl radical 1.058 1 3
HCN Hydrogen cyanide 1.059 1 2
HCN+ hydrogen cyanide cation 1.083 1 2
HCP+ Phosphaethyne cation 1.604 1 3
HCO- formyl anion 1.225 1 2
HCO Formyl radical 1.106 1 2
HCO+ Formyl cation 1.086 1 2
HCF Fluoromethylene 1.104 1 2
HCCl Chloromethylene 1.092 1 3
CHBr bromomethylene 1.091 1 3
HCCH- acetylene anion 1.104 1 3
    1.104 2 4
C2H2+ acetylene cation 1.071 1 3
    1.071 2 4
H2CC- vinylidene anion 1.101 1 3
    1.101 1 4
H2CN Dihydrogen cyanide radical 1.082 1 3
    1.082 1 4
H2CN+ hydrocyanonium cation 1.096 1 3
    1.096 1 4
HCNH methyleneazane 1.081 1 3
HCNH+ N-protonated HCN 1.073 1 3
H2CO- formaldehyde anion 1.100 2 3
    1.100 2 4
H2CO Formaldehyde 1.092 2 3
    1.092 2 4
H2CO+ formaldehyde cation 1.087 2 3
    1.087 2 4
HOCH hydroxycarbene 1.099 1 3
H2CS- thioformaldehyde anion 1.082 2 3
    1.082 2 4
H2CS Thioformaldehyde 1.078 2 3
    1.078 2 4
H2CS+ thioformaldehyde cation 1.082 2 3
    1.082 2 4
H2CSe Selenoformaldehyde 1.075 1 3
    1.075 1 4
CH2F fluoromethyl radical 1.070 1 3
    1.070 1 4
CH2F+ fluoromethyl cation 1.079 1 3
    1.079 1 4
CH2Cl+ chloromethyl cation 1.078 1 3
    1.078 1 4
CH2Cl chloromethyl radical 1.069 1 3
    1.069 1 4
CH2Br bromomethyl radical 1.069 1 3
    1.069 1 4
CH3Li methyl lithium 1.094 2 3
    1.094 2 4
    1.094 2 5
C2H3- vinyl anion 1.119 1 3
    1.099 2 4
    1.093 2 5
C2H3 vinyl 1.071 1 3
    1.080 2 4
    1.077 2 5
C2H3+ vinyl cation 1.269 1 2
    1.269 1 3
    1.071 2 4
    1.071 3 5
CH2BH methyleneborane 1.078 1 3
    1.078 1 4
CH2NH Methanimine 1.084 1 3
    1.080 1 4
CH2NH+ Methanimine cation 1.084 1 3
    1.080 1 4
CHNH2 aminomethylene 1.096 1 3
CH2PH Phosphaethene 1.075 1 3
    1.076 1 4
CH3O- methoxy anion 1.133 1 3
    1.133 1 4
    1.133 1 5
CH3O+ Methoxy cation 1.099 1 3
    1.099 1 4
    1.099 1 5
CH2OH Hydroxymethyl radical 1.078 1 3
    1.073 1 4
CH2OH+ hydroxymethyl cation 1.076 1 3
    1.079 1 4
H2CSH+ Thioformaldehyde, protonated 1.076 2 3
    1.077 2 4
CH3F Methyl fluoride 1.082 1 3
    1.082 1 4
    1.082 1 5
CH3F+ methyl fluoride cation 1.075 1 3
    1.166 1 4
    1.166 1 5
CH3Cl Methyl chloride 1.078 1 3
    1.078 1 4
    1.078 1 5
CH3Cl+ Methyl chloride cation 1.082 1 3
    1.076 1 4
    1.076 1 5
CH3Br methyl bromide 1.076 1 3
    1.076 1 4
    1.076 1 5
C2H4- Ethylene anion 1.097 1 3
    1.097 1 4
    1.097 2 5
    1.097 2 6
C2H4 Ethylene 1.076 1 3
    1.076 1 4
    1.076 2 5
    1.076 2 6
C2H4+ Ethylene cation 1.079 1 3
    1.079 1 4
    1.079 2 5
    1.079 2 6
CH2SiH2 silaethylene 1.076 1 3
    1.076 1 4
CH2NH2+ methyleneamine cation 1.075 1 3
    1.075 1 4
CH3OH- Methyl alcohol anion 1.114 1 3
    1.095 1 4
    1.095 1 5
CH3OH Methyl alcohol 1.081 1 3
    1.088 1 4
    1.088 1 5
CH3OH+ Methyl alcohol cation 1.074 1 3
    1.082 1 4
    1.082 1 5
CH3SH Methanethiol 1.048 1 4
    1.056 1 5
    1.056 1 6
CH3SH+ Methanethiol cation 1.079 1 4
    1.083 1 5
    1.083 1 6
CH3ClH+ methyl chloride, protonated 1.076 1 3
    1.075 1 4
    1.075 1 5
C2H5- Ethyl anion 1.116 1 3
    1.099 1 4
    1.099 1 5
    1.113 2 6
    1.113 2 7
C2H5 Ethyl radical 1.091 1 3
    1.086 1 4
    1.086 1 5
    1.075 2 6
    1.075 2 7
CH3BH2 methylborane 1.094 1 3
    1.085 1 4
    1.085 1 5
CH3NH2 methyl amine 1.091 1 3
    1.084 1 4
    1.084 1 5
CH3NH2+ methyl amine cation 1.087 1 3
    1.079 1 4
    1.079 1 5
CH3OH2+ Methanol, protonated 1.076 1 3
    1.075 1 4
    1.075 1 5
CH3SH2+ protonated methylsulfide 1.078 1 3
    1.080 1 4
    1.080 1 5
C2H6 Ethane 1.086 1 3
    1.086 1 4
    1.086 1 5
    1.086 2 6
    1.086 2 7
    1.086 2 8
GeH3CH3 methyl germane 1.084 2 6
    1.084 2 7
    1.084 2 8
CH3NH3 methyl ammonium radical 1.079 1 3
    1.079 1 4
    1.079 1 5
CH3PH3+ methyl phosphine, protonated 1.083 1 3
    1.083 1 4
    1.083 1 5
C2H7+ Ethane, protonated 1.240 1 2
    1.240 1 3
    1.082 2 4
    1.072 2 6
    1.074 2 8
    1.082 3 5
    1.072 3 7
    1.074 3 9
HCCN cyanomethylene 1.064 1 4
HCNO fulminic acid 1.058 3 4
HCOO formate neutral radical 1.090 1 2
HFCO+ formyl fluoride cation 1.083 1 4
CHF2 difluoromethyl radical 1.076 1 2
CHF2+ difluoromethyl cation 1.080 1 2
HCCF Fluoroacetylene 1.055 2 4
HCCF+ fluoroacetylene cation 1.070 2 4
HCCCl Chloroacetylene 1.055 1 4
COHCl Formyl chloride 1.083 1 4
CHCl2 dichloromethyl radical 1.068 1 2
CHCl2+ dichloromethyl cation 1.078 1 2
CHFCl Chlorofluoromethyl radical 1.073 1 2
CHFCl+ Chlorofluoromethyl cation 1.079 1 2
HCCBr bromoacetylene 1.057 1 4
COHBr Formyl bromide 1.083 1 3
CHBr2 dibromomethyl radical 1.070 1 2
CH2N2 diazirine 1.074 1 4
    1.074 1 5
HCOOH Formic acid 1.083 1 4
C2H2O Oxirene 1.062 2 4
    1.062 3 5
CH2CO Ketene 1.071 1 4
    1.071 1 5
CH2CS Thioketene 1.074 1 4
    1.074 1 5
CH2F2 Methane, difluoro- 1.078 1 2
    1.078 1 3
CH2Cl2 Methylene chloride 1.074 1 2
    1.074 1 3
CH2Br2 dibromomethane 1.072 1 2
    1.072 1 3
CH2BrCl Methane, bromochloro- 1.073 1 4
    1.073 1 5
CH2BrF Methane, bromofluoro- 1.075 1 4
    1.075 1 5
C3H3- Propargyl anion 1.082 1 4
    1.082 1 5
    1.093 3 6
C3H3 Propargyl radical 1.074 1 4
    1.074 1 5
    1.057 3 6
C3H3 cyclopropenyl radical 1.081 1 2
    1.066 3 5
    1.066 4 6
CH3CN Acetonitrile 1.082 1 4
    1.082 1 5
    1.082 1 6
CH3CN+ Acetonitrile cation 1.098 1 4
    1.085 1 5
    1.085 1 6
CHNCH2 2H-Azirine 1.072 2 4
    1.078 3 5
    1.078 3 6
HCNCH2+ 2H-Azirine cation 1.076 2 4
    1.072 3 5
    1.072 3 6
CHNHCH 1H-Azirine 1.064 2 5
    1.064 3 6
H2CCNH Ethenimine 1.073 1 4
    1.073 1 5
HCCNH2 Ethynamine 1.055 1 4
H2CNCH methyleneaminomethylene 1.075 1 4
    1.075 1 5
    1.089 3 6
CHONH2 formamide 1.091 1 4
CH2NOH formaldoxime 1.077 1 4
    1.073 1 5
CH3NO nitrosomethane 1.082 1 4
    1.084 1 5
    1.084 1 6
CH3OO- methylperoxy anion 1.100 1 4
    1.097 1 5
    1.097 1 6
CH3OO methylperoxy radical 1.080 1 4
    1.081 1 5
    1.081 1 6
CH3OO+ methylperoxy cation 1.075 1 4
    1.077 1 5
    1.077 1 6
CH3CO Acetyl radical 1.084 1 4
    1.084 1 5
    1.084 1 6
CH3CO+ acetyl cation 1.085 1 4
    1.085 1 5
    1.085 1 6
CH2CHO Vinyloxy radical 1.086 1 2
    1.074 3 5
    1.074 3 6
CNOH3 1,2-oxaziridine 1.076 1 4
    1.074 1 5
CH2OOH CH2OOH radical 1.074 1 4
    1.074 1 5
HOCHNH hydroxymethylimine 1.079 1 4
CH2COH+ ketene, protonated 1.079 1 4
    1.079 1 5
CH3BO Borane, methyloxo- 1.085 1 4
    1.085 1 5
    1.085 1 6
CH2BOH hydroxy(methylene)borane 1.076 1 4
    1.076 1 5
NaOCH3 Sodium methoxide 1.101 3 4
    1.101 3 5
    1.101 3 6
CHSNH2 thioformamide 1.079 1 4
NHCHSH Methanimidothioic acid 1.083 2 5
CH2CHF Ethene, fluoro- 1.072 1 4
    1.074 2 5
    1.073 2 6
CH2FOH fluoromethanol 1.083 1 4
    1.078 1 5
CH3OCl methyl hypochlorite 1.081 3 4
    1.083 3 5
    1.083 3 6
CH3MgBr Methyl Magnesium Bromide 1.088 1 4
    1.088 1 5
    1.088 1 6
CH3CCH propyne 1.084 1 5
    1.084 1 6
    1.084 1 7
    1.057 3 4
CH2CCH2 allene 1.076 2 4
    1.076 2 5
    1.076 3 6
    1.076 3 7
C3H4 cyclopropene 1.083 1 6
    1.083 1 7
    1.068 2 4
    1.068 3 5
CH3CHN methylmethaniminyl radical 1.085 1 4
    1.082 2 5
    1.085 2 6
    1.085 2 7
CH2CHNH vinylazine 1.082 1 4
    1.074 2 5
    1.074 2 6
CH3CHO Acetaldehyde 1.095 1 4
    1.081 2 5
    1.087 2 6
    1.087 2 7
CH3CHO+ acetaldehyde cation 1.087 1 4
    1.080 2 5
    1.087 2 6
    1.087 2 7
C2H4O Ethylene oxide 1.077 2 4
    1.077 2 5
    1.077 3 6
    1.077 3 7
C2H4O+ ethylene oxide cation 1.076 2 4
    1.076 2 5
    1.076 3 6
    1.076 3 7
CH2(OH)2 methanediol 1.082 1 4
    1.082 1 5
H2CONH2+ protonated formamide 1.072 1 4
NH2CHOH+ Formamide, O-protonated 1.074 1 4
H2COCH2+ Methyl, (methyleneoxoniumyl)- 1.074 2 4
    1.070 2 5
    1.074 3 6
    1.070 3 7
C2H4S Thiirane 1.075 2 4
    1.075 2 5
    1.075 3 6
    1.075 3 7
CH2CHSH Ethenethiol 1.076 1 4
    1.075 1 5
    1.075 2 6
CH3SSH Hydrogen methyl disulfide 1.080 1 5
    1.083 1 6
    1.081 1 7
HSCH2SH Methanedithiol 1.080 1 4
    1.080 1 5
CH3CHS Thioacetaldehyde 1.081 1 4
    1.081 2 5
    1.088 2 6
    1.088 2 7
CH2CH2Cl 2-chloroethyl radical 1.074 1 4
    1.074 1 5
    1.078 2 6
    1.078 2 7
CHClCH3 1-chloroethyl radical 1.072 1 4
    1.084 2 5
    1.085 2 6
    1.089 2 7
C3H5 Allyl radical 1.077 1 2
    1.073 3 5
    1.075 3 7
    1.073 4 6
    1.075 4 8
C3H5+ Allyl cation 1.075 1 2
    1.075 3 5
    1.077 3 7
    1.075 4 6
    1.077 4 8
CH3CHCH 1-propenyl radical 1.083 1 4
    1.071 2 5
    1.083 3 6
    1.087 3 7
    1.087 3 8
CH2CHNH2 aminoethene 1.077 1 4
    1.073 1 5
    1.077 2 6
CH3CHNH ethanimine 1.082 1 4
    1.087 1 5
    1.087 1 6
    1.087 2 7
CH3CH2O Ethoxy radical 1.086 1 4
    1.084 1 5
    1.084 1 6
    1.088 2 7
    1.088 2 8
CH3CHOH 1-hydroxy-ethyl radical 1.080 1 4
    1.085 2 5
    1.085 2 6
    1.090 2 7
CH3CHOH+ acetaldehyde, protonated 1.080 1 4
    1.080 2 5
    1.088 2 6
    1.088 2 7
NH2CH2OH aminomethanol 1.085 2 6
    1.080 2 7
CH2CH2OH 2-hydroxy ethyl radical 1.092 2 5
    1.088 2 6
    1.073 3 7
    1.072 3 8
C2H4OH+ ethylene oxide, protonated 1.073 3 5
    1.072 3 7
    1.073 4 6
    1.072 4 8
CH3OCH2 methoxymethyl radical 1.080 2 4
    1.085 2 5
    1.087 2 6
    1.074 3 7
    1.079 3 8
C2H5Br Ethyl bromide 1.087 1 6
    1.083 1 7
    1.083 1 8
    1.078 2 4
    1.078 2 5
CH2CHCH3 Propene 1.084 1 7
    1.087 1 8
    1.087 1 9
    1.079 2 6
    1.077 3 4
    1.076 3 5
NH2CH2NH2 diaminomethane 1.081 1 4
    1.081 1 5
C2H6N+ aziridine, protonated 1.073 2 6
    1.073 2 7
    1.073 3 8
    1.073 3 9
CH3CH2SH ethanethiol 1.085 1 4
    1.084 1 5
    1.083 1 6
    1.081 2 7
    1.082 2 8
CH3SCH3 Dimethyl sulfide 1.082 2 4
    1.083 2 6
    1.083 2 7
    1.082 3 5
    1.083 3 8
    1.083 3 9
CH3SCH3+ dimethyl sulfide cation 1.080 2 4
    1.083 2 6
    1.083 2 7
    1.080 3 5
    1.083 3 8
    1.083 3 9
CH3SeCH3 dimethylselenide 1.081 2 4
    1.081 2 6
    1.081 2 7
    1.081 3 5
    1.081 3 8
    1.081 3 9
CH3CHCH3 Isopropyl radical 1.078 1 4
    1.087 2 5
    1.092 2 7
    1.085 2 8
    1.087 3 6
    1.092 3 9
    1.085 3 10
CH3CHCH3+ Isopropyl cation 1.080 1 2
    1.080 3 5
    1.101 3 7
    1.084 3 8
    1.080 4 6
    1.101 4 9
    1.084 4 10
C3H7 n-Propyl radical 1.076 1 9
    1.076 1 10
    1.087 2 7
    1.087 2 8
    1.086 3 4
    1.086 3 5
    1.086 3 6
C3H7+ cyclopropane, protonated 1.074 1 4
    1.074 1 5
    1.075 2 6
    1.075 2 7
    1.088 3 8
    1.077 3 9
    1.077 3 10
CH3PHCH3 dimethylphosphine 1.085 3 5
    1.085 3 7
    1.085 3 9
    1.085 4 6
    1.085 4 8
    1.085 4 10
C3H8 Propane 1.087 1 4
    1.087 1 5
    1.086 2 6
    1.087 2 8
    1.087 2 9
    1.086 3 7
    1.087 3 10
    1.087 3 11
(CH3)2NH2+ dimethylammonium cation 1.079 2 6
    1.079 2 8
    1.079 2 9
    1.079 3 7
    1.079 3 10
    1.079 3 11
CH3CH2NH3+ ethylamine, protonated 1.080 2 7
    1.080 2 8
    1.083 3 9
    1.084 3 10
    1.084 3 11
CHF3 Methane, trifluoro- 1.075 1 2
CHBrCl2 Methane, bromodichloro- 1.071 1 2
CHClBr2 Methane, dibromochloro- 1.070 1 2
CHFClBr fluorochlorobromomethane 1.072 1 5
CHBrF2 Methane, bromodifluoro- 1.073 1 2
CHBr2F dibromofluoromethane 1.072 1 2
C4H2 Diacetylene 1.057 3 5
    1.057 4 6
C4H2+ diacetlyene cation 1.066 3 5
    1.066 4 6
H2CNCN cyanamide, methylene 1.076 1 5
    1.080 1 6
C2H2O2 Ethanedial 1.091 1 3
    1.091 2 4
C3H2O Propadienal 1.078 1 5
    1.078 1 6
C2H2F2 Ethene, 1,2-difluoro-, (E)- 1.070 1 5
    1.070 2 6
CHFCHClz (Z)-1-Chloro-2-fluoroethene 1.070 1 5
    1.071 2 6
CHFCHCl (E)-1-chloro-2-fluoroethene 1.070 1 5
    1.071 2 6
C2H2ClF 1-chloro-1-fluoroethylene 1.073 2 5
    1.070 2 6
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 1.072 1 5
    1.072 2 6
CHBrCHBr Ethene, 1,2-dibromo-, (E)- 1.070 1 5
    1.070 2 6
C3H3N acrylonitrile 1.074 3 4
    1.074 5 6
    1.074 5 7
C3H3N+ acrylonitrile cation 1.077 3 4
    1.076 5 6
    1.075 5 7
CH3N3 methyl azide 1.077 1 5
    1.085 1 6
    1.085 1 7
CH3NO2 Methane, nitro- 1.080 1 3
    1.076 1 4
    1.076 1 5
HOCH2CN cyanomethanol 1.085 1 4
    1.080 1 5
CH3NCO methylisocyante 1.080 1 5
    1.083 1 6
    1.083 1 7
CH2ClCHO chloroacetaldehyde 1.081 1 5
    1.077 1 6
    1.091 2 7
C4H4 Tetrahedrane 1.063 1 5
    1.063 2 6
    1.063 3 7
    1.063 4 8
C4H4 cyclobutadiene 1.072 1 5
    1.072 2 6
    1.072 3 7
    1.072 4 8
NH2CH2CN Aminoacetonitrile 1.082 2 7
    1.082 2 8
CH3NHN2+ methyl azide, protonated 1.078 1 5
    1.078 1 6
    1.077 1 7
CH2CHCHO Acrolein 1.095 1 5
    1.075 2 6
    1.074 3 7
    1.077 3 8
C3H4O Cyclopropanone 1.077 3 5
    1.077 3 6
    1.077 4 7
    1.077 4 8
C2H4O2 1,3-dioxetane 1.083 1 5
    1.083 1 7
    1.083 2 6
    1.083 2 8
CH3CHF2 Ethane, 1,1-difluoro- 1.079 1 3
    1.083 2 6
    1.083 2 7
    1.083 2 8
C2H4F2 1,2-difluoroethane 1.083 1 5
    1.082 1 6
    1.083 2 7
    1.082 2 8
CH2ClCH2Cl Ethane, 1,2-dichloro- 1.080 1 5
    1.078 1 6
    1.080 2 7
    1.078 2 8
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1.078 1 5
    1.078 1 6
    1.081 2 7
    1.081 2 8
CH2BrCH2Br Ethane, 1,2-dibromo- 1.076 1 5
    1.076 1 6
    1.076 2 7
    1.076 2 8
CH2BrCH2Cl 1-bromo-2-chloroethane 1.077 1 5
    1.077 1 6
    1.077 2 7
    1.077 2 8
C2H5CN ethyl cyanide 1.084 1 5
    1.083 1 6
    1.083 1 7
    1.084 2 8
    1.084 2 9
CH3CONH2 Acetamide 1.080 1 5
    1.085 1 6
    1.086 1 7
HCONHCH3 N-methylformamide 1.087 1 5
    1.081 4 7
    1.080 4 8
    1.083 4 9
CH3COCH2 Acetonyl radical 1.073 3 5
    1.074 3 6
    1.082 4 7
    1.086 4 8
    1.086 4 9
C2H5OO ethylperoxy radical 1.085 1 5
    1.084 1 6
    1.084 1 7
    1.082 2 8
    1.082 2 9
CH3C(OH)=NH Ethaninidic acid 1.082 2 5
    1.084 2 6
    1.084 2 7
CH2C(OH)NH2 1-amino vinyl alchohol 1.074 2 5
    1.073 2 6
CH3CSNH2 Ethanethioamide 1.079 3 5
    1.085 3 6
    1.085 3 7
CH2FCH2OH 2-fluoroethanol 1.083 1 5
    1.088 1 6
    1.083 2 7
    1.081 2 8
CH2CHCH2F Allyl Fluoride 1.084 1 8
    1.082 1 9
    1.078 2 7
    1.075 3 5
    1.077 3 6
CH3CHCHF trans-1-Fluoro-1-propene 1.085 1 5
    1.086 1 6
    1.086 1 7
    1.077 2 8
    1.073 3 9
CH2ClCH2OH 2-Chloroethanol 1.087 1 5
    1.087 1 6
    1.080 2 7
    1.080 2 8
CH2CHCHCH2 1,3-Butadiene 1.079 1 5
    1.079 2 6
    1.075 3 7
    1.076 3 8
    1.075 4 9
    1.076 4 10
CHCCH2CH3 1-Butyne 1.057 1 5
    1.085 3 6
    1.085 3 7
    1.085 4 8
    1.084 4 9
    1.084 4 10
C4H6 1-Methylcyclopropene 1.496 1 2
    3.411 4 6
    1.806 5 6
    4.184 7 10
    1.763 8 10
    1.750 9 10
C4H6 Bicyclo[1.1.0]butane 1.070 1 5
    1.070 2 6
    1.079 3 7
    1.082 3 9
    1.079 4 8
    1.082 4 10
H2NCHCHNH2 diaminoethylene 1.078 1 5
    1.078 2 6
CH3NNCH3 (Z)-1,2-Dimethyldiazene 1.077 3 5
    1.085 3 7
    1.085 3 8
    1.077 4 6
    1.085 4 9
    1.085 4 10
CH3NNCH3 (E)-1,2-Dimethyldiazene 1.083 3 5
    1.084 3 7
    1.084 3 8
    1.083 4 6
    1.084 4 9
    1.084 4 10
CH3COCH3- acetone anion 1.088 3 5
    1.103 3 7
    1.093 3 8
    1.088 4 6
    1.103 4 9
    1.093 4 10
C3H6O Propylene oxide 1.084 2 3
    1.085 2 4
    1.086 2 5
    1.079 6 7
    1.078 8 9
    1.077 8 10
C3H6O 2-Propen-1-ol 1.087 1 5
    1.090 1 6
    1.077 2 7
    1.075 3 8
    1.077 3 9
CH3CH2CHO Propanal 1.085 1 5
    1.083 1 6
    1.083 1 7
    1.089 2 8
    1.089 2 9
    1.096 3 10
C3H6O Oxetane 1.082 2 5
    1.082 2 6
    1.084 3 7
    1.084 3 8
    1.084 4 9
    1.084 4 10
C3H5OH Cyclopropanol 1.078 1 5
    1.076 2 6
    1.075 2 7
    1.076 3 8
    1.076 3 9
C3H6O Acetone enol 1.082 1 5
    1.085 1 6
    1.085 1 7
    1.072 3 8
    1.077 3 9
CH3CSCH3 Thioacetone 1.079 3 5
    1.087 3 7
    1.087 3 8
    1.079 4 6
    1.087 4 9
    1.087 4 10
CH2ClCH2OH2+ 2-chloroethanol, protonated 1.076 1 5
    1.076 1 6
    1.080 2 7
    1.080 2 8
CH3CHCHCH2 methylallyl radical 1.076 1 5
    1.074 1 6
    1.079 2 7
    1.078 3 8
    1.085 4 9
    1.088 4 10
    1.088 4 11
CH7N3 triaminomethane 1.082 1 2
HOCH2CH2NH2 monoethanolamine 1.091 2 7
    1.084 2 8
    1.083 3 9
    1.091 3 10
CH3CHFCH3 2-Fluoropropane 1.084 1 3
    1.084 4 8
    1.085 4 10
    1.085 5 7
    1.084 5 9
    1.085 5 11
CH2FCH2CH3 1-Fluoropropane 1.083 1 5
    1.084 1 6
    1.086 2 7
    1.088 2 8
    1.085 3 9
    1.084 3 10
    1.087 3 11
CH3CHClCH3 Propane, 2-chloro- 1.080 2 5
    1.086 3 6
    1.083 3 8
    1.084 3 10
    1.086 4 7
    1.083 4 9
    1.084 4 11
CH2ClCH2CH3 Propane, 1-chloro- 1.079 1 5
    1.080 1 6
    1.088 2 7
    1.085 2 8
    1.085 3 9
    1.083 3 10
    1.086 3 11
CH3CHBrCH3 i-propyl bromide 1.078 1 3
    1.084 4 6
    1.087 4 7
    1.082 4 8
    1.084 5 9
    1.087 5 10
    1.082 5 11
CH3CH2CH2Br n-propyl bromide 1.078 1 5
    1.078 1 6
    1.084 2 7
    1.084 2 8
    1.085 3 9
    1.086 3 10
    1.086 3 11
CH2CHCH2CH3 1-Butene 1.085 1 6
    1.086 1 7
    1.086 1 8
    1.088 2 9
    1.086 2 10
    1.080 3 5
    1.077 4 11
    1.076 4 12
C4H8 methylcyclopropane 1.497 1 5
    1.086 2 10
    1.086 2 11
    1.086 2 12
    1.501 4 5
    1.076 4 6
    1.077 4 8
C4H8 cyclobutane 1.085 1 5
    1.084 1 6
    1.085 2 7
    1.084 2 8
    1.085 3 9
    1.084 3 10
    1.085 4 11
    1.084 4 12
CH3NHNHCH3 dimethyl hydrazine 1.084 3 7
    1.090 3 8
    1.085 3 9
    1.084 4 10
    1.090 4 11
    1.085 4 12
C3H7OH 1-Propanol 1.086 1 5
    1.087 1 6
    1.083 1 7
    1.086 2 8
    1.088 2 9
    1.090 3 10
    1.089 3 11
CH3OC2H5 Ethane, methoxy- 1.081 1 5
    1.089 1 6
    1.089 1 7
    1.090 3 8
    1.090 3 9
    1.086 4 10
    1.084 4 11
    1.084 4 12
C3H7SH 1-Propanethiol 1.085 1 4
    1.086 2 4
    1.086 3 4
    1.086 5 7
    1.086 6 7
    1.083 8 10
    1.083 9 10
Al(CH3)3 trimethyl aluminum 1.087 2 5
    1.090 2 8
    1.090 2 9
    1.087 3 6
    1.090 3 10
    1.090 3 11
    1.087 4 7
    1.090 4 12
    1.090 4 13
NH2CH2CH2CH3 1-Propanamine 1.085 1 5
    1.086 1 6
    1.086 1 7
    1.089 2 8
    1.089 2 9
    1.086 3 10
    1.086 3 11
P(CH3)3 trimethylphosphine 1.086 2 5
    1.085 2 6
    1.085 2 7
    1.086 3 8
    1.085 3 9
    1.085 3 10
    1.086 4 11
    1.085 4 12
    1.085 4 13
CH3CH(CH3)CH3 Isobutane 1.089 1 2
    1.087 3 6
    1.086 3 9
    1.086 3 10
    1.087 4 7
    1.086 4 11
    1.086 4 12
    1.087 5 8
    1.086 5 13
    1.086 5 14
CH3CH2CH2CH3 Butane 1.088 1 5
    1.088 1 6
    1.088 2 7
    1.088 2 8
    1.086 3 9
    1.086 3 11
    4.718 3 12
    4.239 4 10
    1.086 4 13
    1.086 4 14
C3H7NH3+ n-propylamine, protonated 1.082 1 5
    1.084 1 6
    1.084 1 7
    1.087 2 8
    1.087 2 9
    1.080 3 10
    1.080 3 11
(CH3)3NH+ protonated trimethyl amine 1.080 3 6
    1.079 3 9
    1.079 3 10
    1.080 4 7
    1.079 4 11
    1.079 4 12
CH2N4 1H-Tetrazole 1.068 1 6
CHOCOOH oxo acetic acid 1.087 1 6
C3H2O2 Propiolic acid 1.057 3 6
CHOOCHO diformyl ether 1.087 2 6
PF3CH2 phosphorane, trifluoromethylene- 1.072 2 6
    1.072 2 7
CHCl2CHO dichloroacetaldehyde 1.074 1 3
    1.089 2 7
CH2ClCCCl 1,3-dichloropropyne 1.078 3 6
    1.078 3 7
CHCl2CCH 3,3-dichloropropyne 1.057 1 6
    1.074 3 7
C2H2N2O Furazan 1.069 4 6
    1.069 5 7
C3H3N2- imidizolyl anion 1.077 1 6
    1.076 4 7
    1.076 5 8
C3H3N2 imidazolyl radical 1.070 1 6
    1.072 4 7
    1.072 5 8
C3H3NO Isoxazole 1.068 1 6
    1.071 2 7
    1.069 3 8
C3H3NO Oxazole 1.066 2 6
    1.067 4 7
    1.065 5 8
C3H3NS Thiazole 1.073 2 6
    1.070 3 7
    1.072 5 8
CH3CF3 Ethane, 1,1,1-trifluoro- 1.081 1 3
    1.081 1 4
    1.081 1 5
CHF2CH2F Ethane, 1,1,2-trifluoro 1.081 1 6
    1.081 1 7
    1.078 2 8
CH3CF2Cl 1-Chloro-1,1-Difluoroethane 1.083 2 6
    1.081 2 7
    1.081 2 8
SiCl3CH3 methyltrichlorosilane 1.085 2 6
    1.085 2 7
    1.085 2 8
CH3CBr3 1,1,1-tribromoethane 1.082 2 6
    1.082 2 7
    1.082 2 8
C5H4 pentatetraene 1.076 4 6
    1.076 4 7
    1.076 5 8
    1.076 5 9
C3H4N2 1H-Imidazole 1.071 2 7
    1.068 3 8
    1.070 5 9
C3H4N2 4H-Imidazole 1.073 2 6
    1.086 4 7
    1.086 4 8
    1.075 5 9
C3H4N2 2H-Imidazole 1.083 1 6
    1.083 1 7
    1.073 4 8
    1.073 5 9
C4H4N- pyrrolide anion 1.080 2 6
    1.080 3 7
    1.078 4 8
    1.078 5 9
C3H4O2 β–Propiolactone 1.081 4 5
    1.081 4 6
    1.079 7 8
    1.079 7 9
C3H4O2 Methyl glyoxal 1.091 1 6
    1.081 3 7
    1.085 3 8
    1.085 3 9
C3H4O2 2-Propenoic acid 1.074 5 6
    1.074 7 8
    1.075 7 9
HOCH2COOH Hydroxyacetic acid 1.084 1 6
    1.084 1 7
C4H4O Furan 1.068 2 6
    1.068 3 7
    1.070 4 8
    1.070 5 9
C2H4O3 trioxolane124 1.082 2 6
    1.079 2 8
    1.082 3 7
    1.079 3 9
CH3COCCH 3-butyn-2-one 1.081 1 6
    1.085 1 7
    1.085 1 8
    1.058 5 9
C2H4O3 1,2,3-trioxolane 1.080 4 6
    1.082 4 8
    1.080 5 7
    1.082 5 9
HOCHCCHOH allenediol 1.072 2 6
    1.072 3 7
C4H4Se selenophene 1.071 2 6
    1.071 3 7
    1.075 4 8
    1.075 5 9
C5H5 cyclopentadienyl radical 1.072 1 6
    1.073 2 7
    1.073 3 8
    1.073 4 9
    1.073 5 10
C4H5N Pyrrole 1.070 3 7
    1.070 4 8
    1.072 5 9
    1.072 6 10
CH3OCH2CN Methoxyacetonitrile 1.079 1 6
    1.085 1 7
    1.087 1 8
    1.080 3 9
    1.086 3 10
CH3SO2NH2 methanesulfonamide 1.081 1 6
    1.080 1 7
    1.080 1 8
CH2CClCHCH2 1,3-Butadiene, 2-chloro- 1.075 1 6
    1.072 1 7
    1.077 3 8
    1.074 4 9
    1.073 4 10
C5H6 1,3-Cyclopentadiene 3.069 1 9
    3.069 2 9
    1.507 3 7
    4.317 4 8
    2.148 5 10
    3.334 6 11
C5H6 Cyclopropylacetylene 1.076 1 3
    1.075 4 8
    1.075 4 9
    1.075 5 10
    1.075 5 11
    1.057 6 7
C5H6 Propellane 1.076 1 6
    1.076 1 7
    1.076 3 8
    1.076 3 9
    1.076 4 10
    1.076 4 11
C3H6N2 3-Aminopropionitrile 1.083 4 6
    1.083 5 6
    1.085 7 9
    1.085 8 9
C4H6N+ pyrrole, protonated 1.069 2 8
    1.069 3 9
    1.071 4 10
    1.071 5 11
C4H6N+ pyrrole, beta-protonated 1.072 2 7
    1.069 3 8
    1.088 4 9
    1.088 4 11
    1.070 5 10
C4H6N+ pyrrole, alpha-protonated 1.084 2 7
    1.084 2 11
    1.074 3 8
    1.072 4 9
    1.070 5 10
CH3CH2COOH Propanoic Acid 1.085 2 6
    1.085 2 7
    1.083 3 8
    1.082 3 9
    1.082 3 10
CH2CHOCHCH2 Vinyl ether 1.073 2 6
    1.075 3 7
    1.073 4 8
    1.074 4 9
    1.073 5 10
    1.074 5 11
HCOOC2H5 Ethyl formate 1.085 1 6
    1.084 1 7
    1.084 1 8
    1.081 2 9
    1.081 2 10
    1.085 4 11
C3H6O2 1,3-Dioxolane 1.084 1 6
    1.084 1 7
    1.086 2 8
    1.081 2 11
    1.086 3 9
    1.081 3 10
C4H6O cis-2-butenal 1.094 1 6
    1.077 2 7
    1.077 3 8
    1.084 4 9
    1.087 4 10
    1.087 4 11
C2H6O2S Dimethyl sulfone 1.082 4 6
    1.081 4 8
    1.081 4 9
    1.082 5 7
    1.081 5 10
    1.081 5 11
CH2CHSCHCH2 Divinyl sulfide 1.076 2 6
    1.076 3 7
    1.076 4 8
    1.075 4 9
    1.074 5 10
    1.075 5 11
CH2FCH2CH2F 1,3-difluoropropane 1.086 1 6
    1.086 1 7
    1.081 2 8
    1.082 2 9
    1.081 3 10
    1.082 3 11
CH2ClCHClCH3 Propane, 1,2-dichloro- 1.077 1 3
    1.078 1 4
    1.079 5 6
    1.083 8 9
    1.084 8 10
    1.082 8 11
CH3CCl2CH3 Propane, 2,2-dichloro- 1.081 4 6
    1.083 4 8
    1.083 4 9
    1.081 5 7
    1.083 5 10
    1.083 5 11
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.085 3 6
    1.084 4 7
    1.083 4 8
    1.084 4 9
    1.084 5 10
    1.083 5 11
    1.084 5 12
CH3CH2CH2CN Butanenitrile 1.084 3 6
    1.084 3 7
    1.085 4 8
    1.085 4 9
    1.085 5 10
    1.086 5 11
    1.086 5 12
C3H7NO dimethylformamide 1.091 1 6
    1.077 4 7
    1.086 4 8
    1.086 4 9
    1.082 5 10
    1.086 5 11
    1.086 5 12
CH2ClCHCHCH3 2-Butene, 1-chloro- 1.079 1 6
    1.078 1 7
    1.077 2 8
    1.079 3 9
    1.084 4 10
    1.087 4 11
    1.087 4 12
C5H8 Bicyclo[1.1.1]pentane 1.082 1 6
    1.084 2 8
    1.084 2 9
    1.084 3 10
    1.084 3 11
    1.084 4 12
    1.084 4 13
    1.082 5 7
C5H8 1-pentyne 1.057 1 6
    1.086 3 7
    1.086 3 8
    1.086 4 9
    1.086 4 10
    1.085 5 11
    1.086 5 12
    1.086 5 13
C5H8 Ethenylcyclopropane 1.077 1 6
    1.080 2 7
    1.075 3 8
    1.077 3 9
    1.076 4 10
    1.076 4 11
    1.076 5 12
    1.076 5 13
C5H8 1,3-Pentadiene, (Z)- 1.077 1 6
    1.075 1 7
    1.076 2 8
    1.078 3 9
    1.078 4 10
    1.082 5 11
    1.087 5 12
    1.087 5 13
C3H8O2 1,3-Propanediol 1.086 1 4
    1.088 1 5
    1.087 2 10
    1.088 2 11
    1.091 3 12
    1.083 3 13
C5H10 Cyclopentane 1.085 1 12
    1.088 1 13
    1.086 2 6
    1.085 2 7
    1.085 3 8
    1.085 3 9
    1.087 4 10
    1.085 4 11
    1.088 5 14
    1.085 5 15
C4H10O 1-Butanol 1.087 1 6
    1.087 1 7
    1.086 2 8
    1.086 2 9
    1.088 3 10
    1.088 3 11
    1.085 4 12
    1.085 4 13
    1.085 4 14
C4H10O Ethanol, 1,1-dimethyl- 1.088 2 5
    1.084 3 5
    1.085 4 5
    1.084 6 9
    1.084 7 9
    1.085 8 9
    1.084 10 13
    1.088 11 13
    1.085 12 13
C4H10O Methyl propyl ether 1.082 1 6
    1.089 1 7
    1.089 1 8
    1.091 3 9
    1.091 3 10
    1.086 4 11
    1.086 4 12
    1.086 5 13
    1.086 5 14
    1.085 5 15
C4H10O Propane, 2-methoxy- 1.086 1 2
    1.082 1 3
    1.086 1 4
    1.086 6 7
    1.085 6 8
    1.085 6 9
    1.086 10 11
    1.085 10 12
    1.085 10 13
    1.084 14 15
C(CH3)3SH 2-Propanethiol, 2-methyl- 1.086 3 7
    1.085 3 8
    1.085 3 9
    1.087 4 10
    1.083 4 12
    1.085 4 13
    1.087 5 11
    1.083 5 14
    1.085 5 15
C4H9SH 1-Butanethiol 1.083 2 7
    1.083 2 8
    1.087 3 9
    1.087 3 10
    1.088 4 11
    1.088 4 12
    1.085 5 13
    1.086 5 14
    1.086 5 15
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 1.082 1 6
    1.082 1 7
    1.083 1 8
    1.085 3 9
    1.084 4 10
    1.085 4 12
    1.087 4 13
    1.084 5 11
    1.086 5 14
    1.086 5 15
NH(C2H5)2 diethylamine 1.093 2 7
    1.085 2 8
    1.093 3 9
    1.085 3 10
    1.085 4 11
    1.086 4 12
    1.083 4 13
    1.085 5 14
    1.086 5 15
    1.083 5 16
NC4H12+ tetramethyl ammonium cation 1.079 2 6
    1.079 2 7
    1.079 2 8
    1.079 3 9
    1.079 3 10
    1.079 3 11
    1.079 4 12
    1.079 4 13
    1.079 4 14
    1.079 5 15
    1.079 5 16
    1.079 5 17
CF3CHO trifluoroacetaldehyde 1.090 2 7
CCl3CHO trichloroacetaldehyde 1.089 2 7
C6H2 hexatriyne 1.057 5 7
    1.057 6 8
C2H2N4 sym-tetrazine 1.071 1 7
    1.071 2 8
C4H2N2 Fumaronitrile 1.073 1 7
    1.073 2 8
C3H2O3 vinylene carbonate 1.065 5 7
    1.065 6 8
CHF2CHF2 1,1,2,2-tetrafluoroethane 1.078 1 3
    1.078 2 4
CF3CH2F 1,1,1,2-tetrafluoroethane 1.080 2 7
    1.080 2 8
CF3CH2Cl 2,2,2-Trifluoroethyl chloride 1.078 1 4
    1.078 1 5
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1.075 1 3
    1.077 2 4
CH2ClCCl3 1,1,1,2-tetrachloroethane 1.077 2 7
    1.077 2 8
CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1.073 1 3
    1.073 2 4
CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1.076 1 3
    1.076 2 4
CH2BrCBr3 1,1,1,2-tetrabromo ethane 1.076 2 7
    1.076 2 8
C4H3ClO Furan, 2-chloro 1.068 2 7
    1.069 3 8
    1.065 4 9
C6H4 Benzyne 1.073 3 7
    1.073 4 8
    1.076 5 9
    1.076 6 10
C2H4CO3 Ethylene carbonate 1.082 5 7
    1.082 5 8
    1.082 6 9
    1.082 6 10
C6H5- phenyl anion 1.088 2 7
    1.088 3 8
    1.084 4 9
    1.084 5 10
    1.080 6 11
C2H5NO3 Nitric acid, ethyl ester 1.079 5 7
    1.079 5 8
    1.084 6 9
    1.083 6 10
    1.083 6 11
C6H6 Prismane 1.074 1 7
    1.074 2 8
    1.074 3 9
    1.074 4 10
    1.074 5 11
    1.074 6 12
C6H6 Benzvalene 1.072 1 7
    1.072 2 8
    1.075 3 9
    1.075 4 10
    1.072 5 11
    1.072 6 12
C6H6 Hexa-1,5-diene-3-yne 1.076 3 7
    1.076 4 8
    1.075 5 9
    1.075 5 10
    1.075 6 11
    1.075 6 12
C6H6 Trimethylenecycopropane 1.073 4 7
    1.073 4 8
    1.073 5 9
    1.073 5 10
    1.073 6 11
    1.073 6 12
C6H6 Dewar Benzene 1.525 2 7
    1.525 2 8
    1.323 5 8
    1.075 5 9
    1.323 6 7
    1.075 6 10
C6H6 1,2,4,5-Hexatetraene 1.077 1 7
    1.077 2 8
    1.076 5 9
    1.076 5 10
    1.076 6 11
    1.076 6 12
C5H6N+ Pyridinium 1.072 2 8
    1.072 3 9
    1.072 4 10
    1.072 5 11
    1.074 6 12
C4H6O2 γ–Butyrolactone 1.081 2 7
    1.086 2 8
    1.084 3 9
    1.082 3 10
    1.079 4 11
    1.084 4 12
C4H6O2 Crotonic Acid 1.074 2 7
    1.076 3 8
    1.083 4 9
    1.086 4 10
    1.086 4 11
C3H6O3 1,3,5-Trioxane 1.076 1 7
    1.091 1 8
    1.076 2 9
    1.091 2 10
    1.076 3 11
    1.091 3 12
C5H6O 2H-Pyran 1.073 2 7
    1.073 3 8
    1.075 4 9
    1.075 5 10
    1.081 6 11
    1.090 6 12
C5H6O 2-methylfuran 1.068 3 7
    1.071 4 8
    1.070 5 9
    1.083 6 10
    1.085 6 11
    1.085 6 12
C5H6O Pentadienal 1.095 1 7
    1.076 3 8
    1.079 4 9
    1.077 5 10
    1.076 6 11
    1.074 6 12
C5H6O 3-Methylfuran 1.069 2 7
    1.068 3 8
    1.071 5 9
    1.084 6 10
    1.086 6 11
    1.086 6 12
C3H6S3 1,3,5-Trithiane 1.083 1 7
    1.081 1 10
    1.083 2 8
    1.081 2 11
    1.083 3 9
    1.081 3 12
C3H6S3 Carbonotrithioic acid, dimethyl ester 1.079 5 7
    1.082 5 9
    1.079 5 10
    1.079 6 8
    1.079 6 11
    1.082 6 12
C6H7+ benzene, protonated 1.094 1 7
    1.094 1 8
    1.075 2 9
    1.075 3 10
    1.073 4 11
    1.073 5 12
    1.076 6 13
C4H7NO Methacrylamide 4.545 1 7
    2.872 1 8
    3.484 4 9
    2.737 4 10
    2.536 4 11
C3H7ONO Propyl nitrite 1.085 1 7
    1.086 1 8
    1.083 1 9
    1.085 2 10
    1.087 2 11
    1.082 3 12
    1.082 3 13
C4H7NO Ethoxyacetonitrile 1.085 1 7
    1.084 1 8
    1.084 1 9
    1.089 2 10
    1.089 2 11
    1.087 4 12
    1.087 4 13
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl- 1.083 5 9
    1.078 5 11
    1.086 5 13
    1.083 6 10
    1.078 6 12
    1.086 6 14
C5H8O Cyclopentanone 1.088 3 7
    1.083 3 9
    1.088 4 8
    1.083 4 10
    1.083 5 11
    1.087 5 13
    1.083 6 12
    1.087 6 14
C4H8O2 Ethyl acetate 1.080 1 7
    1.084 1 8
    1.084 1 9
    1.082 5 10
    1.082 5 11
    1.085 6 12
    1.084 6 13
    1.084 6 14
C5H8O Methyl cyclopropyl ketone 1.081 3 7
    1.086 3 8
    1.086 3 9
    1.076 4 10
    1.074 5 11
    1.075 5 12
    1.074 6 13
    1.075 6 14
C4H8Cl2 1,4-Dichlorobutane 1.079 3 7
    1.079 3 8
    1.079 4 9
    1.079 4 10
    1.085 5 11
    1.085 5 14
    1.085 6 12
    1.085 6 13
C4H8O2 Butanoic acid 1.082 2 7
    1.086 2 8
    1.087 3 9
    1.084 3 10
    1.085 4 11
    1.086 4 12
    1.086 4 13
C6H10 1,5-Hexadiene 1.089 1 7
    1.086 1 8
    1.089 2 9
    1.086 2 10
    1.080 3 11
    1.080 4 12
    1.076 5 13
    1.077 5 14
    1.076 6 15
    1.077 6 16
C6H10 3-Hexyne 1.086 3 7
    1.086 3 8
    1.086 4 9
    1.086 4 10
    1.085 5 11
    1.084 5 12
    1.084 5 13
    1.085 6 14
    1.084 6 15
    1.084 6 16
C6H10 Bicyclo[3.1.0]hexane 1.085 1 9
    1.084 1 10
    1.076 2 7
    1.077 2 8
    1.086 3 11
    1.087 3 14
    1.086 4 12
    1.087 4 13
    1.076 5 15
    1.076 6 16
C5H10O 2-methylbutyraldehyde 1.097 1 7
    1.092 2 8
    1.088 3 9
    1.088 3 10
    1.085 4 11
    1.084 4 12
    1.086 4 13
    1.085 5 14
    1.083 5 15
    1.084 5 16
C5H10O 3-Pentanone 1.088 3 7
    1.088 3 8
    1.088 4 9
    1.088 4 10
    1.085 5 11
    1.083 5 12
    1.083 5 13
    1.085 6 14
    1.083 6 15
    1.083 6 16
C6H12 2,3-dimethylbut-1-ene 1.076 1 7
    1.076 1 8
    1.086 3 9
    1.083 4 10
    1.086 4 11
    1.086 4 12
    1.086 5 13
    1.085 5 14
    1.086 5 15
    1.086 6 16
    1.085 6 17
    1.086 6 18
C6H12 hex-1-ene 1.076 1 7
    1.074 1 8
    1.079 2 9
    1.089 3 10
    1.086 3 11
    1.087 4 12
    1.088 4 13
    1.087 5 14
    1.087 5 15
    1.085 6 16
    1.086 6 17
    1.086 6 18
C6H12 (1r,3r)-1,3-dimethylcyclobutane 1.086 1 7
    1.086 1 8
    1.086 2 9
    1.086 2 10
    1.086 3 11
    1.085 4 12
    1.087 5 13
    1.087 5 15
    1.087 5 16
    1.087 6 14
    1.086 6 17
    1.086 6 18
C6H12 (E)-2-Hexene 1.083 1 7
    1.087 1 8
    1.087 1 9
    1.078 2 10
    1.079 3 11
    1.091 4 12
    1.086 4 13
    1.087 5 14
    1.088 5 15
    1.085 6 16
    1.085 6 17
    1.086 6 18
C6H12 (Z)-hex-3-ene 1.080 1 7
    1.080 2 8
    1.083 3 9
    1.088 3 11
    1.083 4 10
    1.088 4 12
    1.086 5 13
    1.085 5 14
    1.086 5 15
    1.086 6 16
    1.085 6 17
    1.086 6 18
C6H12 (Z)-hex-2-ene 1.082 1 7
    1.087 1 8
    1.087 1 9
    1.079 2 10
    1.080 3 11
    1.084 4 12
    1.089 4 13
    1.087 5 14
    1.088 5 15
    1.086 6 16
    1.087 6 17
    1.087 6 18
C6H12 (E)-hex-3-ene 1.081 1 7
    1.081 2 8
    1.089 3 9
    1.086 3 10
    1.089 4 11
    1.086 4 12
    1.086 5 13
    1.085 5 14
    1.086 5 15
    1.086 6 16
    1.085 6 17
    1.086 6 18
C4H6(CH3)2 1,1-dimethylcyclobutane 1.084 2 7
    1.084 2 8
    1.085 3 9
    1.085 3 11
    1.085 4 10
    1.085 4 12
    1.086 5 13
    1.087 5 15
    1.087 5 16
    1.086 6 14
    1.087 6 17
    1.087 6 18
CH(CN)3 tricyanomethane 1.085 1 2
CF3CHF2 pentafluoroethane 1.077 2 8
C4H2O3 Maleic Anhydride 1.071 6 8
    1.071 7 9
C5H4O2 4-Cyclopentene-1,3-dione 1.084 1 8
    1.084 1 9
    1.073 4 10
    1.073 5 11
C5H4O2 furfural 1.068 2 8
    1.070 3 9
    1.070 5 10
    1.092 6 11
C6H6O 2,5-Cyclohexadienone 1.090 2 12
    1.090 2 13
    1.073 3 8
    1.073 4 9
    1.075 5 10
    1.075 6 11
C6H5CH2 benzyl radical 1.076 2 8
    1.075 3 9
    1.075 4 10
    1.075 5 11
    1.076 6 12
    1.075 7 13
    1.075 7 14
C7H7+ cycloheptatrienyl cation 1.075 1 8
    1.075 2 9
    1.075 3 10
    1.075 4 11
    1.075 5 12
    1.075 6 13
    1.075 7 14
HO2CCHNH2CH2OH Serine 1.085 4 9
    1.088 5 10
    1.080 5 11
C7H8 Norbornadiene 1.084 1 8
    1.084 1 9
    1.082 2 10
    1.082 3 11
    1.074 4 12
    1.074 5 13
    1.074 6 14
    1.074 7 15
C5H8O2 Acetylacetone 1.081 1 8
    1.081 1 9
    1.080 4 10
    1.084 4 11
    1.086 4 12
    1.080 5 13
    1.084 5 14
    1.086 5 15
C7H10 Norbornene 1.084 1 8
    1.087 1 9
    1.083 2 10
    1.083 3 11
    1.075 4 12
    1.075 5 13
    1.086 6 14
    1.084 7 17
C7H12 Norbornane 1.086 1 8
    1.086 1 9
    1.084 2 10
    1.084 3 11
    1.086 4 12
    1.085 4 18
    1.086 5 15
    1.085 5 17
    1.086 6 13
    1.085 6 19
    1.086 7 14
    1.085 7 16
C6H12O Oxepane 1.083 2 8
    1.089 2 9
    1.087 3 10
    1.087 3 11
    1.087 4 12
    1.087 4 13
    1.087 5 14
    1.089 5 15
    1.087 6 16
    1.088 6 17
    1.089 7 18
    1.084 7 19
C6H13N cyclohexanamine 1.087 1 8
    1.089 1 9
    1.089 2 10
    1.086 2 11
    1.085 3 12
    1.091 3 13
    1.088 4 14
    1.090 5 15
    1.088 5 16
    1.087 6 17
    1.089 6 18
C7H14 cycloheptane 1.088 1 8
    1.088 1 9
    1.089 2 10
    1.087 2 12
    1.089 3 11
    1.087 3 13
    1.087 4 14
    1.089 4 16
    1.087 5 15
    1.089 5 17
    1.087 6 18
    1.087 6 20
    1.087 7 19
    1.087 7 21
C3H7OC3H7 di-n-propyl ether 1.091 2 8
    1.090 2 9
    1.091 3 10
    1.090 3 11
    1.086 4 12
    1.088 4 13
    1.086 5 14
    1.088 5 15
    1.086 6 16
    1.083 6 17
    1.087 6 18
    1.086 7 19
    1.083 7 20
    1.087 7 21
C6H15N triethylamine 1.083 2 8
    1.094 2 9
    1.083 3 10
    1.094 3 11
    1.083 4 12
    1.094 4 13
    1.085 5 14
    1.084 5 15
    1.086 5 16
    1.085 6 17
    1.084 6 18
    1.086 6 19
    1.085 7 20
    1.084 7 21
    1.086 7 22
C7H16 3-methylhexane 1.090 1 2
    1.088 3 9
    1.084 3 10
    1.084 3 11
    1.089 4 12
    1.087 4 13
    1.088 5 14
    1.090 5 15
    1.086 6 16
    1.084 6 17
    1.087 6 18
    1.086 7 19
    1.088 7 20
    1.086 8 21
    1.086 8 22
    1.086 8 23
C6H4O2 parabenzoquinone 1.074 3 9
    1.074 4 10
    1.074 5 11
    1.074 6 12
C6H4F2 orthodifluorobenzene 1.072 3 9
    1.072 4 10
    1.072 5 11
    1.072 6 12
C6H4F2 1,4-difluorobenzene 1.074 3 9
    1.074 4 10
    1.074 5 11
    1.074 6 12
C6H4Cl2 1,2-dichlorobenzene 1.073 3 9
    1.073 4 10
    1.074 5 11
    1.074 6 12
C6H4Cl2 1,4-dichlorobenzene 1.073 3 9
    1.073 4 10
    1.073 5 11
    1.073 6 12
C6H4Cl2 1,3-dichlorobenzene 1.075 1 9
    1.073 2 10
    1.073 3 11
    1.072 6 12
C6H5NO nitrosobenzene 1.073 2 9
    1.075 3 10
    1.075 4 11
    1.074 5 12
    1.074 6 13
C8H6 Pentalene 1.074 1 9
    1.073 2 10
    1.072 3 11
    1.074 4 12
    1.073 5 13
    1.072 6 14
C8H6 benzocyclobutadiene 1.074 1 9
    1.074 2 10
    1.074 3 11
    1.074 4 12
    1.071 5 13
    1.071 6 14
C8H6 Calicene 1.067 3 9
    1.067 4 10
    1.073 5 11
    1.073 6 12
    1.072 7 13
    1.072 8 14
C6H5CHO benzaldehyde 1.074 2 10
    1.075 3 11
    1.075 4 12
    1.075 5 13
    1.077 6 14
    1.095 7 9
C5H9NO2 Proline 1.087 1 9
    1.082 2 10
    1.080 2 11
    1.083 3 12
    1.083 3 13
    1.083 4 14
    1.093 4 15
C6H12O2 Hexanoic acid 1.086 1 9
    1.086 1 10
    1.086 1 11
    1.088 2 12
    1.088 2 13
    1.089 3 14
    1.089 3 15
    1.086 4 16
    1.086 4 17
    1.087 5 18
    1.087 5 19
C6H12O2 Methyl pivalate 1.083 1 9
    1.083 1 10
    1.086 1 11
    1.083 4 12
    1.086 4 13
    1.085 4 14
    1.083 5 15
    1.086 5 16
    1.085 5 17
    1.079 8 18
    1.081 8 19
    1.081 8 20
C8H14 Bicyclo[2.2.2]octane 1.105 1 9
    1.105 2 10
    1.106 3 11
    1.147 3 12
    1.106 4 13
    1.147 4 14
    1.106 5 15
    1.147 5 16
    1.106 6 17
    1.147 6 18
    1.106 7 19
    1.147 7 20
    1.106 8 21
    1.147 8 22
C8H18 Octane 1.089 1 9
    1.089 1 10
    1.089 2 11
    1.089 2 12
    1.089 3 13
    1.089 3 14
    1.089 4 15
    1.089 4 16
    1.088 5 17
    1.088 5 18
    1.088 6 19
    1.088 6 20
    1.086 7 21
    1.086 7 22
    1.086 7 23
    1.086 8 24
    1.086 8 25
    1.086 8 26
(CH3)3CC(CH3)3 tetramethylbutane 1.090 3 9
    1.087 3 10
    1.087 3 11
    1.090 4 12
    1.087 4 13
    1.087 4 14
    1.090 5 15
    1.087 5 16
    1.087 5 17
    1.090 6 18
    1.087 6 19
    1.087 6 20
    1.090 7 21
    1.087 7 22
    1.087 7 23
    1.090 8 24
    1.087 8 25
    1.087 8 26
C6H3F3 Benzene trifluoride 123 1.073 4 10
    1.073 5 11
    1.074 6 12
C5H4N4 purine 1.075 2 10
    1.077 6 11
    1.072 8 12
C8H7N Indole 1.071 2 11
    1.071 3 12
    1.076 4 13
    1.075 5 14
    1.076 6 15
    1.076 7 16
C9H8 Indene 1.074 1 10
    1.074 2 11
    1.074 3 12
    1.075 4 13
    1.072 7 14
    1.071 8 15
    1.087 9 16
    1.087 9 17
C9H8 spiro[4.4]nona-1,3,6,8-tetraene 1.073 2 10
    1.073 3 11
    1.073 4 12
    1.073 5 13
    1.074 6 14
    1.074 7 15
    1.074 8 16
    1.074 9 17
CH3COC6H5 acetophenone 1.080 1 10
    1.085 1 11
    1.085 1 12
    1.074 5 13
    1.073 6 14
    1.075 7 15
    1.075 8 16
    1.075 9 17
C9H12 n-propyl benzene 1.077 1 10
    1.076 2 11
    1.076 3 12
    1.076 4 13
    1.077 5 14
    1.087 7 15
    1.087 7 16
    1.087 8 17
    1.087 8 18
    1.086 9 19
    1.086 9 20
    1.086 9 21
C8H18O 1-Octanol 1.086 1 10
    1.086 1 11
    1.086 1 12
    1.088 2 13
    1.088 2 14
    1.089 3 15
    1.089 3 16
    1.089 4 17
    1.089 4 18
    1.088 5 19
    1.088 5 20
    1.089 6 21
    1.089 6 22
    1.087 7 23
    1.087 7 24
    1.089 8 25
    1.089 8 26
C9H20 Nonane 1.089 1 10
    1.089 1 11
    1.089 2 12
    1.089 2 13
    1.089 3 14
    1.089 3 15
    1.089 4 16
    1.089 4 17
    1.089 5 18
    1.089 5 19
    1.088 6 20
    1.088 6 21
    1.088 7 22
    1.088 7 23
    1.086 8 24
    1.086 8 25
    1.086 8 26
    1.086 9 27
    1.086 9 28
    1.086 9 29
C10H8 naphthalene 1.076 1 11
    1.075 2 12
    1.075 3 13
    1.076 4 14
    1.076 5 15
    1.075 6 16
    1.075 7 17
    1.076 8 18
C10H8 Azulene 1.075 1 11
    1.072 2 12
    1.074 3 13
    1.074 4 14
    1.075 5 15
    1.075 6 16
    1.071 9 17
    1.071 10 18
C10H10 bullvalene 1.077 3 12
    1.077 4 13
    1.077 5 14
    1.077 6 15
    1.077 7 16
    1.077 8 17
    1.076 9 18
    1.076 10 19
    1.076 11 20
C10H22 Decane 1.089 1 11
    1.089 1 12
    1.089 2 13
    1.089 2 14
    1.089 3 15
    1.089 3 16
    1.089 4 17
    1.089 4 18
    1.089 5 19
    1.089 5 20
    1.089 6 21
    1.089 6 22
    1.088 7 23
    1.088 7 24
    1.088 8 25
    1.088 8 26
    1.086 9 27
    1.086 9 28
    1.086 9 29
    1.086 10 30
    1.086 10 31
    1.086 10 32
C12H8 biphenylene 1.074 5 13
    1.074 6 14
    1.074 7 15
    1.074 8 16
    1.074 9 17
    1.074 10 18
    1.074 11 19
    1.074 12 20
C12H10 Heptalene 1.076 1 13
    1.077 2 14
    1.076 3 15
    1.077 4 16
    1.076 5 17
    1.076 8 18
    1.077 9 19
    1.076 10 20
    1.077 11 21
    1.076 12 22
C6H12O6 Inositol 1.089 1 13
    1.089 2 14
    1.089 3 15
    1.089 4 16
    1.089 5 17
    1.089 6 18
C14H10 Anthracene 1.076 1 15
    1.075 2 16
    1.075 3 17
    1.076 4 18
    1.076 5 19
    1.075 6 20
    1.075 7 21
    1.076 8 22
    1.077 9 23
    1.077 10 24
C12H10N2 azobenzene 1.074 5 15
    1.074 6 16
    1.072 7 17
    1.072 8 18
    1.075 9 19
    1.075 10 20
    1.075 11 21
    1.075 12 22
    1.075 13 23
    1.075 14 24
C14H14 Bibenzyl 1.076 1 15
    1.076 2 16
    1.076 3 20
    1.076 4 21
    1.075 5 17
    1.075 6 18
    1.076 7 19
    1.076 8 22
    1.077 11 23
    1.077 12 24
    1.085 13 26
    1.087 13 27
    1.085 14 25
    1.087 14 28
C16H10 Pyrene 1.076 7 21
    1.076 8 22
    1.076 9 23
    1.076 10 24
    1.076 11 17
    1.076 12 18
    1.076 13 19
    1.076 14 20
    1.075 15 25
    1.075 16 26
C24H12 Coronene 1.076 13 25
    1.076 14 26
    1.076 15 27
    1.076 16 28
    1.076 17 29
    1.076 18 30
    1.076 19 31
    1.076 20 32
    1.076 21 33
    1.076 22 34
    1.076 23 35
    1.076 24 36