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Compare Calculated Bonds for H-C

17 01 10 14 40

MP4/cc-pVTZ

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


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

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histogram chart 400 line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 300 line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 200 line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 100 line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line line line line
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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 0.159

  Species Name Bond Length (Å)
Lowest value HCCF Fluoroacetylene 1.061
Highest value CH3CH2CH2CH3 Butane 4.719

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
CH- methylidyne anion 1.148 1 2
CH+ Methylidyne cation 1.131 1 2
CH2 Methylene 1.077 1 2
    1.077 1 3
CH2+ methylene cation 1.094 1 2
    1.094 1 3
CH3- methyl anion 1.119 1 2
    1.119 1 3
    1.119 1 4
CH3 Methyl radical 1.078 1 2
    1.078 1 3
    1.078 1 4
CH3+ methyl cation 1.090 1 2
    1.090 1 3
    1.090 1 4
CH4- Methane anion 1.111 1 2
    1.111 1 3
    1.111 1 4
    1.111 1 5
CH4 Methane 1.089 1 2
    1.089 1 3
    1.089 1 4
    1.089 1 5
CH3D methane-d 1.089 1 3
    1.089 1 4
    1.089 1 5
CH2D2 methane-d2 1.089 1 2
    1.089 1 3
CHD3 methane-d3 1.089 1 2
C2H- Ethynyl anion 1.071 1 3
C2H Ethynyl radical 1.063 1 3
C2H+ Ethynyl cation 1.095 1 3
HCN Hydrogen cyanide 1.067 1 2
HCN+ hydrogen cyanide cation 1.092 1 2
HCP Phosphaethyne 1.074 1 2
HCO- formyl anion 1.296 1 2
HCO Formyl radical 1.124 1 2
HCO+ Formyl cation 1.093 1 2
HCCl Chloromethylene 1.111 1 3
CHBr bromomethylene 1.111 1 3
C2H2 Acetylene 1.064 1 3
    1.064 2 4
C2H2+ acetylene cation 1.079 1 3
    1.079 2 4
H2CN Dihydrogen cyanide radical 1.096 1 3
    1.096 1 4
HCNH methyleneazane 1.099 1 3
HCNH+ N-protonated HCN 1.080 1 3
H2CO- formaldehyde anion 1.123 2 3
    1.123 2 4
H2CO Formaldehyde 1.104 2 3
    1.104 2 4
H2CO+ formaldehyde cation 1.110 2 3
    1.110 2 4
HOCH hydroxycarbene 1.114 1 3
H2CS- thioformaldehyde anion 1.089 2 3
    1.089 2 4
H2CS Thioformaldehyde 1.089 2 3
    1.089 2 4
H2CS+ thioformaldehyde cation 1.094 2 3
    1.094 2 4
CH2F fluoromethyl radical 1.079 1 3
    1.079 1 4
CH2F+ fluoromethyl cation 1.093 1 3
    1.093 1 4
CH2Cl+ chloromethyl cation 1.089 1 3
    1.089 1 4
CH2Cl chloromethyl radical 1.076 1 3
    1.076 1 4
CH2Br bromomethyl radical 1.076 1 3
    1.076 1 4
CH3Li methyl lithium 1.099 2 3
    1.099 2 4
    1.099 2 5
C2H3- vinyl anion 1.125 1 3
    1.108 2 4
    1.100 2 5
C2H3 vinyl 1.078 1 3
    1.090 2 4
    1.085 2 5
C2H3+ vinyl cation 1.283 1 2
    1.283 1 3
    1.079 2 4
    1.079 3 5
CH2BH methyleneborane 1.085 1 3
    1.085 1 4
CH2NH Methanimine 1.093 1 3
    1.089 1 4
CH2NH+ Methanimine cation 1.101 1 3
    1.096 1 4
CHNH2 aminomethylene 1.109 1 3
CH2PH Phosphaethene 1.083 1 3
    1.085 1 4
CH3O- methoxy anion 1.146 1 3
    1.146 1 4
    1.146 1 5
CH3O+ Methoxy cation 1.120 1 3
    1.120 1 4
    1.120 1 5
CH2OH Hydroxymethyl radical 1.078 1 3
    1.082 1 4
CH2OH+ hydroxymethyl cation 1.088 1 3
    1.090 1 4
H2CSH+ Thioformaldehyde, protonated 1.085 2 3
    1.086 2 4
CH3F Methyl fluoride 1.090 1 3
    1.090 1 4
    1.090 1 5
CH3F+ methyl fluoride cation 1.086 1 3
    1.174 1 4
    1.174 1 5
CH3Cl Methyl chloride 1.086 1 3
    1.086 1 4
    1.086 1 5
CH3Br methyl bromide 1.085 1 3
    1.085 1 4
    1.085 1 5
C2H4- Ethylene anion 1.098 1 3
    1.098 1 4
    1.098 2 5
    1.098 2 6
C2H4 Ethylene 1.083 1 3
    1.083 1 4
    1.083 2 5
    1.083 2 6
C2H4+ Ethylene cation 1.086 1 3
    1.086 1 4
    1.086 2 5
    1.086 2 6
CH2NH2+ methyleneamine cation 1.084 1 3
    1.084 1 4
CH3OH- Methyl alcohol anion 1.123 1 3
    1.101 1 4
    1.101 1 5
CH3OH Methyl alcohol 1.089 1 3
    1.095 1 4
    1.095 1 5
CH3OH+ Methyl alcohol cation 1.095 1 3
    1.134 1 4
    1.087 1 5
CH3SH Methanethiol 1.089 1 4
    1.088 1 5
    1.088 1 6
CH3SH+ Methanethiol cation 1.087 1 4
    1.094 1 5
    1.094 1 6
C2H5- Ethyl anion 1.122 1 3
    1.103 1 4
    1.103 1 5
    1.114 2 6
    1.114 2 7
C2H5+ Ethyl cation 1.313 1 2
    1.313 1 3
    1.086 2 4
    1.086 2 5
    1.086 3 6
    1.086 3 7
CH3BH2 methylborane 1.104 1 3
    1.091 1 4
    1.091 1 5
CH3NH2 methyl amine 1.097 1 3
    1.091 1 4
    1.091 1 5
CH3NH2+ methyl amine cation 1.105 1 3
    1.088 1 4
    1.088 1 5
CH3OH2+ Methanol, protonated 1.085 1 3
    1.084 1 4
    1.084 1 5
CH3SH2+ protonated methylsulfide 1.086 1 3
    1.088 1 4
    1.088 1 5
C2H6 Ethane 1.092 1 3
    1.092 1 4
    1.092 1 5
    1.092 2 6
    1.092 2 7
    1.092 2 8
C2H6+ ethane cation 1.084 1 3
    1.140 1 4
    1.140 1 5
    1.084 2 6
    1.140 2 7
    1.140 2 8
GeH3CH3 methyl germane 1.090 2 6
    1.090 2 7
    1.090 2 8
CH3PH3+ methyl phosphine, protonated 1.090 1 3
    1.090 1 4
    1.090 1 5
C2H7+ Ethane, protonated 1.235 1 2
    1.235 1 3
    1.095 2 4
    1.082 2 6
    1.083 2 8
    1.083 3 9
    1.082 3 7
    1.095 3 5
HCCN cyanomethylene 1.072 1 4
HCNO fulminic acid 1.066 3 4
HCOO formate neutral radical 1.107 1 2
HCO2- formate anion 1.140 1 2
HCCO ketenyl radical 1.077 2 4
HFCO+ formyl fluoride cation 1.100 1 4
CHF2 difluoromethyl radical 1.087 1 2
CHF2+ difluoromethyl cation 1.093 1 2
HCCF Fluoroacetylene 1.061 2 4
HCCCl Chloroacetylene 1.062 1 4
COHCl Formyl chloride 1.094 1 4
CHCl2 dichloromethyl radical 1.079 1 2
CHCl2+ dichloromethyl cation 1.090 1 2
CHFCl Chlorofluoromethyl radical 1.083 1 2
CHFCl+ Chlorofluoromethyl cation 1.091 1 2
HCCBr bromoacetylene 1.063 1 4
COHBr Formyl bromide 1.095 1 3
CHBr2 dibromomethyl radical 1.079 1 2
HCOOH Formic acid 1.095 1 4
C2H2O Oxirene 1.070 2 4
    1.070 3 5
CH2CO Ketene 1.078 1 4
    1.078 1 5
CH2CS Thioketene 1.082 1 4
    1.082 1 5
CH2Cl2 Methylene chloride 1.084 1 2
    1.084 1 3
CH2Br2 dibromomethane 1.084 1 2
    1.084 1 3
CH2BrCl Methane, bromochloro- 1.084 1 4
    1.084 1 5
CH2BrF Methane, bromofluoro- 1.086 1 4
    1.086 1 5
C3H3 cyclopropenyl radical 1.088 1 2
    1.076 3 5
    1.076 4 6
CH3CN- acetonitrile anion 1.094 1 4
    1.101 1 5
    1.101 1 6
CH3CN Acetonitrile 1.090 1 4
    1.090 1 5
    1.090 1 6
CH3CN+ Acetonitrile cation 1.117 1 4
    1.095 1 5
    1.095 1 6
CHNCH2 2H-Azirine 1.081 2 4
    1.083 3 5
    1.083 3 6
HCNCH2+ 2H-Azirine cation 1.085 2 4
    1.082 3 5
    1.082 3 6
CHNHCH 1H-Azirine 1.073 2 5
    1.073 3 6
HCCNH2 Ethynamine 1.062 1 4
CHONH2 formamide 1.104 1 4
CH2NOH formaldoxime 1.087 1 4
    1.081 1 5
CH3NO nitrosomethane 1.091 1 4
    1.091 1 5
    1.091 1 6
CH2CHO Vinyloxy radical 1.107 1 2
    1.081 3 5
    1.081 3 6
CNOH3 1,2-oxaziridine 1.087 1 4
    1.085 1 5
CH2OOH CH2OOH radical 1.081 1 4
    1.081 1 5
HOCHNH hydroxymethylimine 1.089 1 4
CH2COH+ ketene, protonated 1.088 1 4
    1.088 1 5
CH3BO Borane, methyloxo- 1.091 1 4
    1.091 1 5
    1.091 1 6
CH2BOH hydroxy(methylene)borane 1.082 1 4
    1.082 1 5
NaOCH3 Sodium methoxide 1.106 3 4
    1.106 3 5
    1.106 3 6
CHSNH2 thioformamide 1.091 1 4
NHCHSH Methanimidothioic acid 1.093 2 5
CH2FOH fluoromethanol 1.093 1 4
    1.088 1 5
CH3MgBr Methyl Magnesium Bromide 1.094 1 4
    1.094 1 5
    1.094 1 6
CH3CCH propyne 1.091 1 5
    1.091 1 6
    1.091 1 7
    1.063 3 4
C3H4 cyclopropene 1.088 1 6
    1.088 1 7
    1.075 2 4
    1.075 3 5
CH3CHN methylmethaniminyl radical 1.099 1 4
    1.088 2 5
    1.091 2 6
    1.091 2 7
CH2CHNH vinylazine 1.093 1 4
    1.080 2 5
    1.081 2 6
CH3CHO Acetaldehyde 1.109 1 4
    1.089 2 5
    1.093 2 6
    1.093 2 7
CH3CHO+ acetaldehyde cation 1.109 1 4
    1.086 2 5
    1.095 2 6
    1.095 2 7
C2H4O Ethylene oxide 1.085 2 4
    1.085 2 5
    1.085 3 6
    1.085 3 7
C2H4O+ ethylene oxide cation 1.087 2 4
    1.087 2 5
    1.087 3 6
    1.087 3 7
CH2(OH)2 methanediol 1.092 1 4
    1.092 1 5
H2CONH2+ protonated formamide 1.084 1 4
NH2CHOH+ Formamide, O-protonated 1.084 1 4
C2H4S Thiirane 1.083 2 4
    1.083 2 5
    1.083 3 6
    1.083 3 7
CH3SSH Hydrogen methyl disulfide 1.089 1 5
    1.092 1 6
    1.089 1 7
HSCH2SH Methanedithiol 1.089 1 4
    1.089 1 5
CH2CH2Cl 2-chloroethyl radical 1.080 1 4
    1.080 1 5
    1.087 2 6
    1.087 2 7
C3H5 Allyl radical 1.086 1 2
    1.080 3 5
    1.083 3 7
    1.083 4 8
    1.080 4 6
C3H5+ Allyl cation 1.082 1 2
    1.086 3 5
    1.087 3 7
    1.087 4 8
    1.086 4 6
CH3CHNH ethanimine 1.089 1 4
    1.093 1 5
    1.093 1 6
    1.096 2 7
CH3CH2O Ethoxy radical 1.092 1 4
    1.091 1 5
    1.091 1 6
    1.101 2 7
    1.101 2 8
CH3CHOH 1-hydroxy-ethyl radical 1.086 1 4
    1.092 2 5
    1.090 2 6
    1.098 2 7
CH3CHOH+ acetaldehyde, protonated 1.091 1 4
    1.087 2 5
    1.098 2 6
    1.098 2 7
CH2CH2OH 2-hydroxy ethyl radical 1.095 2 5
    1.095 2 6
    1.080 3 7
    1.080 3 8
C2H5Br Ethyl bromide 1.093 1 6
    1.090 1 7
    1.090 1 8
    1.088 2 4
    1.088 2 5
C3H6 Cyclopropane 1.081 1 7
    1.081 1 4
    1.081 2 5
    1.081 2 8
    1.081 3 9
    1.081 3 6
CH2CHCH3 Propene 1.092 1 7
    1.093 1 8
    1.093 1 9
    1.087 2 6
    1.085 3 4
    1.083 3 5
NH2CH2NH2 diaminomethane 1.091 1 4
    1.091 1 5
CH3CH2OH Ethanol 1.092 1 5
    1.091 1 6
    1.091 1 7
    1.097 2 8
    1.097 2 9
CH3CH2SH ethanethiol 1.092 1 4
    1.091 1 5
    1.091 1 6
    1.090 2 7
    1.090 2 8
CH3SCH3+ dimethyl sulfide cation 1.088 2 4
    1.093 2 6
    1.093 2 7
    1.093 3 8
    1.093 3 9
    1.088 3 5
CH3SeCH3 dimethylselenide 1.089 2 4
    1.089 2 6
    1.089 2 7
    1.089 3 8
    1.089 3 9
    1.089 3 5
CH3CHCH3 Isopropyl radical 1.082 1 4
    1.095 2 5
    1.100 2 7
    1.091 2 8
    1.100 3 9
    1.091 3 10
    1.095 3 6
C3H7 n-Propyl radical 1.081 1 9
    1.082 1 10
    1.100 2 7
    1.095 2 8
    1.091 3 4
    1.092 3 5
    1.093 3 6
CH3PHCH3 dimethylphosphine 1.092 3 5
    1.091 3 7
    1.091 3 9
    1.091 4 10
    1.091 4 8
    1.092 4 6
C3H8 Propane 1.094 1 4
    1.094 1 5
    1.092 2 6
    1.093 2 8
    1.093 2 9
    1.093 3 10
    1.093 3 11
    1.092 3 7
(CH3)2NH2+ dimethylammonium cation 1.087 2 6
    1.087 2 8
    1.087 2 9
    1.087 3 10
    1.087 3 11
    1.087 3 7
CH3CH2NH3+ ethylamine, protonated 1.089 2 7
    1.089 2 8
    1.090 3 9
    1.092 3 10
    1.092 3 11
CHF3 Methane, trifluoro- 1.087 1 2
CHBrCl2 Methane, bromodichloro- 1.083 1 2
CHClBr2 Methane, dibromochloro- 1.083 1 2
CHFClBr fluorochlorobromomethane 1.085 1 5
CHBrF2 Methane, bromodifluoro- 1.087 1 2
CHBr2F dibromofluoromethane 1.085 1 2
C4H2 Diacetylene 1.064 3 5
    1.064 4 6
H2CNCN cyanamide, methylene 1.085 1 5
    1.090 1 6
C3H2O Propadienal 1.088 1 5
    1.086 1 6
CHFCHClz (Z)-1-Chloro-2-fluoroethene 1.078 1 5
    1.082 2 6
CHFCHCl (E)-1-chloro-2-fluoroethene 1.080 1 5
    1.081 2 6
C2H2ClF 1-chloro-1-fluoroethylene 1.080 2 5
    1.078 2 6
CH3N3 methyl azide 1.086 1 5
    1.092 1 6
    1.092 1 7
CH3NO2 Methane, nitro- 1.088 1 3
    1.085 1 4
    1.085 1 5
HOCH2CN cyanomethanol 1.094 1 4
    1.089 1 5
CH3NCO methylisocyante 1.088 1 5
    1.091 1 6
    1.091 1 7
C4H4 cyclobutadiene 1.080 1 5
    1.080 2 6
    1.080 3 7
    1.080 4 8
NH2CH2CN Aminoacetonitrile 1.091 2 7
    1.091 2 8
C2H4F2 1,2-difluoroethane 1.093 1 5
    1.092 1 6
    1.093 2 7
    1.092 2 8
CH2ClCH2Cl Ethane, 1,2-dichloro- 1.090 1 5
    1.088 1 6
    1.090 2 7
    1.088 2 8
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 1.088 1 5
    1.088 1 6
    1.091 2 7
    1.091 2 8
CH3CHNOH Acetaldoxime 1.086 1 6
    1.093 1 7
    1.093 1 8
    1.085 2 9
CH3C(OH)=NH Ethaninidic acid 1.088 2 5
    1.091 2 6
    1.091 2 7
CH2FCH2OH 2-fluoroethanol 1.092 1 5
    1.096 1 6
    1.092 2 7
    1.091 2 8
CH2CHCH2F Allyl Fluoride 1.094 1 8
    1.094 1 9
    1.086 2 7
    1.082 3 5
    1.082 3 6
CH2ClCH2OH 2-Chloroethanol 1.095 1 5
    1.095 1 6
    1.088 2 7
    1.088 2 8
CHCCH2CH3 1-Butyne 1.063 1 5
    1.093 3 6
    1.093 3 7
    1.091 4 8
    1.091 4 9
    1.091 4 10
C4H6 Bicyclo[1.1.0]butane 1.076 1 5
    1.076 2 6
    1.085 3 7
    1.089 3 9
    1.089 4 10
    1.085 4 8
H2NCHCHNH2 diaminoethylene 1.086 1 5
    1.086 2 6
CH3NNCH3 (Z)-1,2-Dimethyldiazene 1.087 3 5
    1.094 3 7
    1.094 3 8
    1.094 4 9
    1.094 4 10
    1.087 4 6
CH3NNCH3 (E)-1,2-Dimethyldiazene 1.092 3 5
    1.091 3 7
    1.091 3 8
    1.091 4 9
    1.091 4 10
    1.092 4 6
CH3COCH3- acetone anion 1.095 3 5
    1.117 3 7
    1.099 3 8
    1.117 4 9
    1.099 4 10
    1.095 4 6
C3H6O 2-Propen-1-ol 1.097 1 5
    1.092 1 6
    1.086 2 7
    1.083 3 8
    1.085 3 9
CH3CH2CHO Propanal 1.091 1 5
    1.090 1 6
    1.090 1 7
    1.097 2 8
    1.097 2 9
    1.109 3 10
C3H5OH Cyclopropanol 1.086 1 5
    1.081 2 6
    1.081 2 7
    1.082 3 8
    1.082 3 9
C3H6O Acetone enol 1.089 1 5
    1.092 1 6
    1.092 1 7
    1.080 3 8
    1.084 3 9
CH3CSCH3 Thioacetone 1.088 3 5
    1.095 3 7
    1.095 3 8
    1.095 4 9
    1.095 4 10
    1.088 4 6
CH2ClCH2OH2+ 2-chloroethanol, protonated 1.086 1 5
    1.086 1 6
    1.090 2 7
    1.090 2 8
CH3CHCHCH2 methylallyl radical 1.083 1 5
    1.081 1 6
    1.088 2 7
    1.087 3 8
    1.092 4 9
    1.095 4 10
    1.095 4 11
CH7N3 triaminomethane 1.093 1 2
CH3CHFCH3 2-Fluoropropane 1.094 1 3
    1.090 4 8
    1.092 4 10
    1.092 5 11
    1.090 5 9
    1.092 5 7
CH2FCH2CH3 1-Fluoropropane 1.094 1 5
    1.094 1 6
    1.093 2 7
    1.093 2 8
    1.091 3 9
    1.093 3 10
    1.093 3 11
CH3CHClCH3 Propane, 2-chloro- 1.090 2 5
    1.093 3 6
    1.090 3 8
    1.092 3 10
    1.092 4 11
    1.090 4 9
    1.093 4 7
CH2CHCH2CH3 1-Butene 1.092 1 6
    1.092 1 7
    1.093 1 8
    1.095 2 9
    1.094 2 10
    1.088 3 5
    1.085 4 11
    1.083 4 12
C4H8 methylcyclopropane 1.509 1 5
    1.094 2 10
    1.093 2 11
    1.093 2 12
    1.515 4 5
    1.082 4 6
    1.083 4 8
C4H8 cyclobutane 1.092 1 5
    1.090 1 6
    1.092 2 7
    1.090 2 8
    1.092 3 9
    1.090 3 10
    1.092 4 11
    1.090 4 12
CH3OC2H5 Ethane, methoxy- 1.089 1 5
    1.098 1 6
    1.098 1 7
    1.100 3 8
    1.100 3 9
    1.092 4 10
    1.091 4 11
    1.091 4 12
NH2CH2CH2CH3 1-Propanamine 1.091 1 5
    1.093 1 6
    1.093 1 7
    1.096 2 8
    1.096 2 9
    1.095 3 10
    1.095 3 11
P(CH3)3 trimethylphosphine 1.094 2 5
    1.092 2 6
    1.092 2 7
    1.094 3 8
    1.092 3 9
    1.092 3 10
    1.094 4 11
    1.092 4 12
    1.092 4 13
CH3CH2CH2CH3 Butane 1.096 1 5
    1.096 1 6
    1.096 2 7
    1.096 2 8
    1.093 3 11
    4.719 3 12
    1.092 3 9
    4.224 4 10
    1.093 4 13
    1.093 4 14
C3H7NH3+ n-propylamine, protonated 1.089 1 5
    1.091 1 6
    1.091 1 7
    1.095 2 8
    1.095 2 9
    1.090 3 10
    1.090 3 11
CH2N4 1H-Tetrazole 1.076 1 6
CHOCOOH oxo acetic acid 1.100 1 6
C3H2O2 Propiolic acid 1.064 3 6
CHOOCHO diformyl ether 1.100 2 6
PF3CH2 phosphorane, trifluoromethylene- 1.078 2 6
    1.078 2 7
CH2ClCCCl 1,3-dichloropropyne 1.089 3 6
    1.089 3 7
CHCl2CCH 3,3-dichloropropyne 1.064 1 6
    1.086 3 7
C2H2N2O Furazan 1.077 4 6
    1.077 5 7
C3H3N2- imidizolyl anion 1.087 1 6
    1.085 4 7
    1.085 5 8
C3H3N2 imidazolyl radical 1.081 1 6
    1.082 4 7
    1.082 5 8
C3H3NO Oxazole 1.077 2 6
    1.077 4 7
    1.075 5 8
CHF2CH2F Ethane, 1,1,2-trifluoro 1.091 1 6
    1.091 1 7
    1.091 2 8
SiCl3CH3 methyltrichlorosilane 1.092 2 6
    1.092 2 7
    1.092 2 8
C5H4 pentatetraene 1.084 4 6
    1.084 4 7
    1.084 5 8
    1.084 5 9
C3H4N2 1H-Imidazole 1.078 2 7
    1.076 3 8
    1.078 5 9
C3H4N2 4H-Imidazole 1.082 2 6
    1.094 4 7
    1.094 4 8
    1.084 5 9
C3H4N2 2H-Imidazole 1.091 1 6
    1.091 1 7
    1.080 4 8
    1.080 5 9
C4H4N- pyrrolide anion 1.087 2 6
    1.087 3 7
    1.085 4 8
    1.085 5 9
C4H4N pyrrolide radical 1.082 2 6
    1.082 3 7
    1.079 4 8
    1.079 5 9
C3H4O2 Methyl glyoxal 1.106 1 6
    1.088 3 7
    1.092 3 8
    1.092 3 9
HOCH2COOH Hydroxyacetic acid 1.095 1 6
    1.095 1 7
CH3COCCH 3-butyn-2-one 1.088 1 6
    1.092 1 7
    1.092 1 8
    1.064 5 9
C2H4O3 1,2,3-trioxolane 1.089 4 6
    1.092 4 8
    1.092 5 9
    1.089 5 7
HOCHCCHOH allenediol 1.084 2 6
    1.084 3 7
C4H4Se selenophene 1.079 2 6
    1.079 3 7
    1.082 4 8
    1.082 5 9
C4H5N Pyrrole 1.077 3 7
    1.077 4 8
    1.078 5 9
    1.078 6 10
CH3OCH2CN Methoxyacetonitrile 1.087 1 6
    1.095 1 7
    1.096 1 8
    1.090 3 9
    1.098 3 10
C5H6 Propellane 1.085 1 6
    1.085 1 7
    1.085 3 8
    1.085 3 9
    1.085 4 10
    1.085 4 11
C4H6N+ pyrrole, protonated 1.078 2 8
    1.078 3 9
    1.079 4 10
    1.079 5 11
C2H6O2S Dimethyl sulfone 1.090 4 6
    1.089 4 8
    1.089 4 9
    1.089 5 10
    1.089 5 11
    1.090 5 7
C5H7 cyclopentenyl radical 1.084 1 6
    1.080 2 7
    1.080 3 8
    1.095 4 9
    1.095 4 10
    1.095 5 11
    1.095 5 12
CH3CH(CH3)CN Propanenitrile, 2-methyl- 1.094 3 6
    1.092 4 7
    1.090 4 8
    1.092 4 9
    1.092 5 10
    1.090 5 11
    1.092 5 12
CH3CH2CH2CN Butanenitrile 1.093 3 6
    1.093 3 7
    1.093 4 8
    1.093 4 9
    1.091 5 10
    1.093 5 11
    1.093 5 12
C5H8 Bicyclo[1.1.1]pentane 1.090 1 6
    1.092 2 8
    1.092 2 9
    1.092 3 10
    1.092 3 11
    1.092 4 12
    1.092 4 13
    1.090 5 7
C5H8 1-pentyne 1.063 1 6
    1.095 3 7
    1.095 3 8
    1.093 4 9
    1.093 4 10
    1.091 5 11
    1.093 5 12
    1.093 5 13
C5H8 Ethenylcyclopropane 1.084 1 6
    1.089 2 7
    1.082 3 8
    1.084 3 9
    1.082 4 10
    1.082 4 11
    1.082 5 12
    1.082 5 13
C4H10O Methyl propyl ether 1.089 1 6
    1.098 1 7
    1.098 1 8
    1.101 3 9
    1.101 3 10
    1.093 4 11
    1.093 4 12
    1.093 5 13
    1.093 5 14
    1.091 5 15
NC4H12+ tetramethyl ammonium cation 1.088 2 6
    1.088 2 7
    1.088 2 8
    1.088 3 9
    1.088 3 10
    1.088 3 11
    1.088 4 12
    1.088 4 13
    1.088 4 14
    1.088 5 15
    1.088 5 16
    1.088 5 17
CF3CHO trifluoroacetaldehyde 1.103 2 7
C6H2 hexatriyne 1.064 5 7
    1.064 6 8
C4H2N2 Fumaronitrile 1.083 1 7
    1.083 2 8
C3H2O3 vinylene carbonate 1.074 5 7
    1.074 6 8
CHF2CHF2 1,1,2,2-tetrafluoroethane 1.091 1 3
    1.091 2 4
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 1.089 1 3
    1.089 2 4
CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR 1.089 1 3
    1.089 2 4
CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro- 1.089 1 3
    1.089 2 4
C4H3ClO Furan, 2-chloro 1.076 2 7
    1.078 3 8
    1.076 4 9
C6H5- phenyl anion 1.095 2 7
    1.095 3 8
    1.092 4 9
    1.092 5 10
    1.087 6 11
C6H6 Prismane 1.081 1 7
    1.081 2 8
    1.081 3 9
    1.081 4 10
    1.081 5 11
    1.081 6 12
C6H6 Hexa-1,5-diene-3-yne 1.085 3 7
    1.085 4 8
    1.083 5 9
    1.082 5 10
    1.083 6 11
    1.082 6 12
C6H6 1,2,4,5-Hexatetraene 1.086 1 7
    1.086 2 8
    1.084 5 9
    1.084 5 10
    1.084 6 11
    1.084 6 12
C4H6O2 Crotonic Acid 1.083 2 7
    1.085 3 8
    1.090 4 9
    1.093 4 10
    1.093 4 11
C3H6O3 1,3,5-Trioxane 1.086 1 7
    1.103 1 8
    1.086 2 9
    1.103 2 10
    1.086 3 11
    1.103 3 12
C5H6O Pentadienal 1.110 1 7
    1.085 3 8
    1.089 4 9
    1.086 5 10
    1.085 6 11
    1.082 6 12
C6H7+ benzene, protonated 1.106 1 7
    1.106 1 8
    1.085 2 9
    1.085 3 10
    1.082 4 11
    1.082 5 12
    1.086 6 13
C4H7NO Ethoxyacetonitrile 1.091 1 7
    1.090 1 8
    1.090 1 9
    1.099 2 10
    1.099 2 11
    1.098 4 12
    1.098 4 13
C4H8O2 Ethyl acetate 1.087 1 7
    1.091 1 8
    1.091 1 9
    1.091 5 10
    1.091 5 11
    1.092 6 12
    1.091 6 13
    1.091 6 14
C6H10 3-Hexyne 1.094 3 7
    1.094 3 8
    1.094 4 9
    1.094 4 10
    1.092 5 11
    1.091 5 12
    1.091 5 13
    1.092 6 14
    1.091 6 15
    1.091 6 16
C5H10O 3-Pentanone 1.096 3 7
    1.096 3 8
    1.096 4 9
    1.096 4 10
    1.091 5 11
    1.091 5 12
    1.091 5 13
    1.091 6 14
    1.091 6 15
    1.091 6 16
CF3CHF2 pentafluoroethane 1.090 2 8
C6H4Cl2 1,4-dichlorobenzene 1.082 3 9
    1.082 4 10
    1.082 5 11
    1.082 6 12