Species |
Name |
List all bonds |
Experimental data |
CH3CH |
methylmethylene |
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Experimental data |
C2H5 |
Ethyl radical |
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Experimental data |
C2H5- |
Ethyl anion |
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Experimental data |
C2H5+ |
Ethyl cation |
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Experimental data |
C2H6 |
Ethane |
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Experimental data |
C2H6+ |
ethane cation |
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Experimental data |
C3H3 |
cyclopropenyl radical |
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Experimental data |
C3H4 |
cyclopropene |
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Experimental data |
CH3CCH |
propyne |
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Experimental data |
C3H5 |
Allyl radical |
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Experimental data |
C3H5+ |
Allyl cation |
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Experimental data |
CH3CHCH |
1-propenyl radical |
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Experimental data |
C3H6 |
Cyclopropane |
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Experimental data |
CH2CHCH3 |
Propene |
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Experimental data |
C3H7 |
n-Propyl radical |
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Experimental data |
C3H7+ |
cyclopropane, protonated |
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Experimental data |
CH3CHCH3 |
Isopropyl radical |
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Experimental data |
CH3CHCH3+ |
Isopropyl cation |
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Experimental data |
C3H8 |
Propane |
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Experimental data |
HCCN |
cyanomethylene |
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Experimental data |
CH3CN |
Acetonitrile |
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Experimental data |
CH3CN- |
acetonitrile anion |
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Experimental data |
CH3CN+ |
Acetonitrile cation |
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Experimental data |
CHNCH2 |
2H-Azirine |
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Experimental data |
HCNCH2+ |
2H-Azirine cation |
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Experimental data |
CH3CHN |
methylmethaniminyl radical |
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Experimental data |
C2H5N |
Aziridine |
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Experimental data |
CH3CHNH |
ethanimine |
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Experimental data |
C2H5NH+ |
Protonated Aziridine |
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Experimental data |
C2H6N+ |
aziridine, protonated |
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Experimental data |
CH3CH2NH2 |
Ethylamine |
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Experimental data |
CH3CH2NH3+ |
ethylamine, protonated |
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Experimental data |
CH2CHO |
Vinyloxy radical |
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Experimental data |
CH3CO |
Acetyl radical |
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Experimental data |
CH3CO- |
Acetyl anion |
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Experimental data |
CH3CO+ |
acetyl cation |
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Experimental data |
C2H4O |
Ethylene oxide |
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Experimental data |
C2H4O+ |
ethylene oxide cation |
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Experimental data |
CH3CHO |
Acetaldehyde |
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Experimental data |
CH3CHO+ |
acetaldehyde cation |
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Experimental data |
C2H4S |
Thiirane |
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Experimental data |
CH3CHS |
Thioacetaldehyde |
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Experimental data |
C2H4OH+ |
ethylene oxide, protonated |
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Experimental data |
CH2CH2OH |
2-hydroxy ethyl radical |
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Experimental data |
CH3CH2O |
Ethoxy radical |
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Experimental data |
CH3CHOH |
1-hydroxy-ethyl radical |
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Experimental data |
CH3CHOH+ |
acetaldehyde, protonated |
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Experimental data |
CH3CH2OH |
Ethanol |
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Experimental data |
CH3CH2SH |
ethanethiol |
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Experimental data |
CH2CH2Cl |
2-chloroethyl radical |
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Experimental data |
CHClCH3 |
1-chloroethyl radical |
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Experimental data |
C2H5F |
fluoroethane |
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Experimental data |
CH3CH2Cl |
Ethyl chloride |
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Experimental data |
C2H5Br |
Ethyl bromide |
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Experimental data |
C2H5I |
Ethyl iodide |
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Experimental data |
C4H2 |
Diacetylene |
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Experimental data |
C4H2+ |
diacetlyene cation |
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Experimental data |
C2H3CCH |
1-Buten-3-yne |
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Experimental data |
C4H4 |
cyclobutadiene |
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Experimental data |
C4H4 |
Tetrahedrane |
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Experimental data |
C4H6 |
1-Methylcyclopropene |
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Experimental data |
C4H6 |
Cyclobutene |
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Experimental data |
C4H6 |
Methylenecyclopropane |
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Experimental data |
CH2CCHCH3 |
1,2-Butadiene |
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Experimental data |
CH2CHCHCH2 |
1,3-Butadiene |
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Experimental data |
CH3CCCH3 |
2-Butyne |
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Experimental data |
CHCCH2CH3 |
1-Butyne |
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Experimental data |
CH3CHCHCH2 |
methylallyl radical |
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Experimental data |
C4H8 |
methylcyclopropane |
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Experimental data |
CH2C(CH3)CH3 |
1-Propene, 2-methyl- |
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Experimental data |
CH2CHCH2CH3 |
1-Butene |
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Experimental data |
CH3CHCHCH3 |
2-Butene, (E)- |
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Experimental data |
CH3CHCHCH3 |
2-Butene, (Z)- |
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Experimental data |
C(CH3)3 |
Tert-butyl radical |
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Experimental data |
CH2CH(CH3)2 |
Isobutyl radical |
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Experimental data |
CH3CHCH2CH3 |
2-Butyl radical |
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Experimental data |
CH3CH(CH3)CH3 |
Isobutane |
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Experimental data |
CH3CH2CH2CH3 |
Butane |
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Experimental data |
C2N2 |
Cyanogen |
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Experimental data |
C2N2+ |
Cyanogen cation |
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Experimental data |
HCCCN |
Cyanoacetylene |
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Experimental data |
HCCCN+ |
Cyanoacetylene cation |
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Experimental data |
C3H3N |
acrylonitrile |
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Experimental data |
C3H3N+ |
acrylonitrile cation |
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Experimental data |
NH2CH2CN |
Aminoacetonitrile |
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Experimental data |
C2H5CN |
ethyl cyanide |
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Experimental data |
C4H6 |
Bicyclo[1.1.0]butane |
List all bonds |
Experimental data |
C3H7N |
Cyclopropylamine |
List all bonds |
Experimental data |
C3H7N |
Azetidine |
List all bonds |
Experimental data |
C4H8 |
cyclobutane |
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Experimental data |
C2H8N2 |
Ethylenediamine |
List all bonds |
Experimental data |
CH3CH(NH2)CH3 |
2-Propanamine |
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Experimental data |
NH2CH2CH2CH3 |
1-Propanamine |
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Experimental data |
C3H7NH3+ |
n-propylamine, protonated |
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Experimental data |
C3O |
Tricarbon monoxide |
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Experimental data |
C2H2CO |
cyclopropenone |
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Experimental data |
HCCCHO |
2-propynal |
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Experimental data |
C2H2O2 |
Ethanedial |
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Experimental data |
C2H2O2+ |
Ethanedial cation |
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Experimental data |
HOCH2CN |
cyanomethanol |
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Experimental data |
CH3COO- |
acetate anion |
List all bonds |
Experimental data |
C3H4O |
2-Propyn-1-ol |
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Experimental data |
C3H4O |
Cyclopropanone |
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Experimental data |
C3H4O |
Methylketene |
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Experimental data |
CH2CHCHO |
Acrolein |
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Experimental data |
CH3COOH |
Acetic acid |
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Experimental data |
CHOCH2OH |
hydroxy acetaldehyde |
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Experimental data |
CH3COCH2 |
Acetonyl radical |
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Experimental data |
CH3C(OH)=NH |
Ethaninidic acid |
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Experimental data |
CH3CHNOH |
Acetaldoxime |
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Experimental data |
CH3CONH2 |
Acetamide |
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Experimental data |
CH3CSNH2 |
Ethanethioamide |
List all bonds |
Experimental data |
C2H5OO |
ethylperoxy radical |
List all bonds |
Experimental data |
C3H5OH |
Cyclopropanol |
List all bonds |
Experimental data |
C3H6O |
2-Propen-1-ol |
List all bonds |
Experimental data |
C3H6O |
Acetone enol |
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Experimental data |
C3H6O |
Oxetane |
List all bonds |
Experimental data |
C3H6O |
Propylene oxide |
List all bonds |
Experimental data |
CH3CH2CHO |
Propanal |
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Experimental data |
CH3COCH3 |
Acetone |
List all bonds |
Experimental data |
CH3COCH3- |
acetone anion |
List all bonds |
Experimental data |
C3H6S |
Thietane |
List all bonds |
Experimental data |
C3H6S |
Thiirane, methyl- |
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Experimental data |
CH3CSCH3 |
Thioacetone |
List all bonds |
Experimental data |
C2H6O2 |
1,2-Ethanediol |
List all bonds |
Experimental data |
CH2SHCH2SH |
1,2-Ethanedithiol |
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Experimental data |
CH3COHCH3+ |
acetone, protonated |
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Experimental data |
HOCH2CH2NH2 |
monoethanolamine |
List all bonds |
Experimental data |
C3H7OH |
1-Propanol |
List all bonds |
Experimental data |
CH3CHOHCH3 |
Isopropyl alcohol |
List all bonds |
Experimental data |
CH3OC2H5 |
Ethane, methoxy- |
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Experimental data |
C3H7SH |
1-Propanethiol |
List all bonds |
Experimental data |
CH3CHSHCH3 |
2-Propanethiol |
List all bonds |
Experimental data |
CH3SCH2CH3 |
Ethane, (methylthio)- |
List all bonds |
Experimental data |
CH2FCHO |
Fluoroacetaldehyde |
List all bonds |
Experimental data |
CH3COF |
Acetyl fluoride |
List all bonds |
Experimental data |
CH2ClCHO |
chloroacetaldehyde |
List all bonds |
Experimental data |
CH3COCl |
Acetyl Chloride |
List all bonds |
Experimental data |
C2H4F2 |
1,2-difluoroethane |
List all bonds |
Experimental data |
CH3CHF2 |
Ethane, 1,1-difluoro- |
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Experimental data |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
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Experimental data |
CH3CHFCl |
Ethane, 1-chloro-1-fluoro- |
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Experimental data |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
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Experimental data |
CH3CHCl2 |
Ethane, 1,1-dichloro- |
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Experimental data |
CH2BrCH2Cl |
1-bromo-2-chloroethane |
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Experimental data |
CH2BrCH2Br |
Ethane, 1,2-dibromo- |
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Experimental data |
CH2CFCH3 |
2-fluoropropene |
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Experimental data |
CH2CHCH2F |
Allyl Fluoride |
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Experimental data |
CH3CHCHF |
trans-1-Fluoro-1-propene |
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Experimental data |
C3H5Cl |
1-Propene, 3-chloro- |
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Experimental data |
C3H5Cl |
1-chloro-1-propene(E) |
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Experimental data |
C3H5Cl |
1-chloro-1-propene(Z) |
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Experimental data |
CH2FCH2OH |
2-fluoroethanol |
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Experimental data |
CH2ClCH2OH |
2-Chloroethanol |
List all bonds |
Experimental data |
CH2ClCH2OH2+ |
2-chloroethanol, protonated |
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Experimental data |
CH2FCH2CH3 |
1-Fluoropropane |
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Experimental data |
CH3CHFCH3 |
2-Fluoropropane |
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Experimental data |
CH2ClCH2CH3 |
Propane, 1-chloro- |
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Experimental data |
CH3CHClCH3 |
Propane, 2-chloro- |
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Experimental data |
CH3CH2CH2Br |
n-propyl bromide |
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Experimental data |
CH3CHBrCH3 |
i-propyl bromide |
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Experimental data |
C5H5- |
cylopentadienyl anion |
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Experimental data |
C5H6 |
1,3-Cyclopentadiene |
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Experimental data |
C5H6 |
1-Buten-3-yne, 2-methyl- |
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Experimental data |
C5H6 |
3-Penten-1-yne, (E)- |
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Experimental data |
C5H6 |
3-Penten-1-yne, (Z)- |
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Experimental data |
C5H6 |
Bicyclo[2.1.0]pent-2-ene |
List all bonds |
Experimental data |
C5H6 |
Cyclopropylacetylene |
List all bonds |
Experimental data |
C5H6 |
Propellane |
List all bonds |
Experimental data |
C5H7 |
1,3-pentadienyl radical |
List all bonds |
Experimental data |
C5H7 |
cyclopentenyl radical |
List all bonds |
Experimental data |
C5H8 |
1,2-Butadiene, 3-methyl- |
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Experimental data |
C5H8 |
1,2-Pentadiene |
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Experimental data |
C5H8 |
1,3-Butadiene, 2-methyl- |
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Experimental data |
C5H8 |
1,3-Pentadiene, (E)- |
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Experimental data |
C5H8 |
1,3-Pentadiene, (Z)- |
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Experimental data |
C5H8 |
1,4-Pentadiene |
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Experimental data |
C5H8 |
1-pentyne |
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Experimental data |
C5H8 |
2,3-Pentadiene |
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Experimental data |
C5H8 |
Bicyclo[1.1.1]pentane |
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Experimental data |
C5H8 |
Cyclobutane, methylene- |
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Experimental data |
C5H8 |
Cyclopentene |
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Experimental data |
C5H8 |
Ethenylcyclopropane |
List all bonds |
Experimental data |
CH3CCCH2CH3 |
2-Pentyne |
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Experimental data |
C5H10 |
1-Butene, 2-methyl- |
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Experimental data |
C5H10 |
2-Butene, 2-methyl- |
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Experimental data |
C5H10 |
2-Pentene, (E)- |
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Experimental data |
C5H10 |
2-Pentene, (Z)- |
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Experimental data |
C5H10 |
Cyclopentane |
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Experimental data |
C5H10 |
Cyclopropane, 1,1-dimethyl- |
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Experimental data |
CH2CHCH2CH2CH3 |
1-pentene |
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Experimental data |
C5H11 |
2-Methylbut-2-yl radical |
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Experimental data |
C5H12 |
Butane, 2-methyl- |
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Experimental data |
C5H12 |
Pentane |
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Experimental data |
C5H12 |
Propane, 2,2-dimethyl- |
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Experimental data |
C3H2N2 |
Malononitrile |
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Experimental data |
C3H3N2 |
imidazolyl radical |
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Experimental data |
C4H4N |
pyrrolide radical |
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Experimental data |
C4H4N- |
pyrrolide anion |
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Experimental data |
C3H4N2 |
1H-Pyrazole |
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Experimental data |
C3H4N2 |
2H-Imidazole |
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Experimental data |
C3H4N2 |
4H-Imidazole |
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Experimental data |
C4H5N |
(E)-2-Butenenitrile |
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Experimental data |
C4H5N |
(Z)-2-Butenenitrile |
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Experimental data |
C4H5N |
2H-pyrrole |
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Experimental data |
C4H5N |
3H-pyrrole |
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Experimental data |
C4H5N |
Cyclopropanecarbonitrile |
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Experimental data |
C4H5N |
Pyrrole |
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Experimental data |
CH2CHCH2CN |
Allylcyanide |
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Experimental data |
C4H6N+ |
pyrrole, alpha-protonated |
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Experimental data |
C4H6N+ |
pyrrole, beta-protonated |
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Experimental data |
C4H6N+ |
pyrrole, protonated |
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Experimental data |
C3H6N2 |
3-Aminopropionitrile |
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Experimental data |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
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Experimental data |
CH3CH2CH2CN |
Butanenitrile |
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Experimental data |
C5H8 |
Bicyclo[2.1.0]pentane |
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Experimental data |
C5H8 |
Spiropentane |
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Experimental data |
C4H9N |
Cyclobutylamine |
List all bonds |
Experimental data |
C4H9N |
Pyrrolidine |
List all bonds |
Experimental data |
C3H10N2 |
1,2-Diaminopropane |
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Experimental data |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
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Experimental data |
C(NH2)H2C(CH3)HCH3 |
1-Propanamine, 2-methyl- |
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Experimental data |
C(NH2)H2CH2CH2CH3 |
1-Butanamine |
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Experimental data |
CH3C(NH2)HCH2CH3 |
2-Butanamine |
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Experimental data |
NH(C2H5)2 |
diethylamine |
List all bonds |
Experimental data |
C3H2O2 |
Propiolic acid |
List all bonds |
Experimental data |
CHOCOOH |
oxo acetic acid |
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Experimental data |
C3H3NO |
Isoxazole |
List all bonds |
Experimental data |
CH3C(O)OO |
acetyl peroxy radical |
List all bonds |
Experimental data |
C4H4O |
Furan |
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Experimental data |
C4H4O+ |
Furan cation |
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Experimental data |
CH3COCCH |
3-butyn-2-one |
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Experimental data |
C4H4S |
Thiophene |
List all bonds |
Experimental data |
C4H4Se |
selenophene |
List all bonds |
Experimental data |
C3H4O2 |
β–Propiolactone |
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Experimental data |
C3H4O2 |
2-Propenoic acid |
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Experimental data |
C3H4O2 |
Methyl glyoxal |
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Experimental data |
C3H4O2 |
propanedial |
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Experimental data |
C3H4O2 |
propenalol |
List all bonds |
Experimental data |
C2H4O3 |
1,2,3-trioxolane |
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Experimental data |
HOCH2COOH |
Hydroxyacetic acid |
List all bonds |
Experimental data |
CH2CHCONH2 |
Acrylamide |
List all bonds |
Experimental data |
CH3OCH2CN |
Methoxyacetonitrile |
List all bonds |
Experimental data |
H2NCH2COOH |
Glycine |
List all bonds |
Experimental data |
C4H6O |
cis-2-butenal |
List all bonds |
Experimental data |
C4H6O |
Cyclobutanone |
List all bonds |
Experimental data |
C4H6O |
Furan, 2,3-dihydro- |
List all bonds |
Experimental data |
C4H6O |
Furan, 2,5-dihydro- |
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Experimental data |
CHOCHCHCH3 |
2-Butenal |
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Experimental data |
C4H6S |
Thiophene, 2,3-dihydro- |
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Experimental data |
C4H6S |
Thiophene, 2,5-dihydro- |
List all bonds |
Experimental data |
C3H6O2 |
1,3-Dioxolane |
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Experimental data |
CH3CH2COOH |
Propanoic Acid |
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Experimental data |
CH3COOCH3 |
methyl acetate |
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Experimental data |
HCOOC2H5 |
Ethyl formate |
List all bonds |
Experimental data |
C3H7NO |
Propanamide |
List all bonds |
Experimental data |
C2H3OC2H5 |
Ethene, ethoxy- |
List all bonds |
Experimental data |
C4H8O |
Cyclobutanol |
List all bonds |
Experimental data |
C4H8O |
Furan, tetrahydro- |
List all bonds |
Experimental data |
CH2C(CH3)OCH3 |
1-Propene, 2-methoxy- |
List all bonds |
Experimental data |
CH3COCH2CH3 |
2-Butanone |
List all bonds |
Experimental data |
CHOCH(CH3)CH3 |
Propanal, 2-methyl- |
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Experimental data |
CHOCH2CH2CH3 |
Butanal |
List all bonds |
Experimental data |
C4H8S |
Thiophene, tetrahydro- |
List all bonds |
Experimental data |
C3H8O2 |
1,3-Propanediol |
List all bonds |
Experimental data |
C3H8O2 |
Hydroperoxide, 1-methylethyl |
List all bonds |
Experimental data |
C3H8O2 |
Propylene glycol |
List all bonds |
Experimental data |
C3H8S2 |
1,3-Propanedithiol |
List all bonds |
Experimental data |
C4H10O |
1-Butanol |
List all bonds |
Experimental data |
C4H10O |
1-Propanol, 2-methyl- |
List all bonds |
Experimental data |
C4H10O |
2-Butanol, (.+/-.)- |
List all bonds |
Experimental data |
C4H10O |
Ethanol, 1,1-dimethyl- |
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Experimental data |
C4H10O |
Ethoxy ethane |
List all bonds |
Experimental data |
C4H10O |
Methyl propyl ether |
List all bonds |
Experimental data |
C4H10O |
Propane, 2-methoxy- |
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Experimental data |
C4H10O+ |
1-Butanol cation |
List all bonds |
Experimental data |
C(CH3)3SH |
2-Propanethiol, 2-methyl- |
List all bonds |
Experimental data |
C2H5SC2H5 |
Diethyl sulfide |
List all bonds |
Experimental data |
C4H9SH |
1-Butanethiol |
List all bonds |
Experimental data |
CH2(SH)CH(CH3)CH3 |
1-Propanethiol, 2-methyl- |
List all bonds |
Experimental data |
CH3C(SCH3)HCH3 |
Propane, 2-(methylthio)- |
List all bonds |
Experimental data |
CH3CH(SH)CH2CH3 |
2-Butanethiol |
List all bonds |
Experimental data |
CH2ClCCCl |
1,3-dichloropropyne |
List all bonds |
Experimental data |
CHCl2CCH |
3,3-dichloropropyne |
List all bonds |
Experimental data |
CHCl2CHO |
dichloroacetaldehyde |
List all bonds |
Experimental data |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
List all bonds |
Experimental data |
CHF2CH2F |
Ethane, 1,1,2-trifluoro |
List all bonds |
Experimental data |
CH3CF2Cl |
1-Chloro-1,1-Difluoroethane |
List all bonds |
Experimental data |
CH3CFCl2 |
1,1-Dichloro-1-fluoroethane |
List all bonds |
Experimental data |
CH2ClCHCl2 |
1,1,2-trichloroethane |
List all bonds |
Experimental data |
CH3CCl3 |
Ethane, 1,1,1-trichloro- |
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Experimental data |
CH3CBr3 |
1,1,1-tribromoethane |
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Experimental data |
CH2CClCHCH2 |
1,3-Butadiene, 2-chloro- |
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Experimental data |
C3H5ClO |
Oxirane, (chloromethyl)- |
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Experimental data |
CH2FCH2CH2F |
1,3-difluoropropane |
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Experimental data |
CH3CF2CH3 |
2,2-difluoropropane |
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Experimental data |
CH2ClCH2CH2Cl |
1,3-dichloropropane |
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Experimental data |
CH2ClCHClCH3 |
Propane, 1,2-dichloro- |
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Experimental data |
CH3CCl2CH3 |
Propane, 2,2-dichloro- |
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Experimental data |
CHCl2CH2CH3 |
1,1-dichloropropane |
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Experimental data |
CH2CClCH2CH3 |
1-Butene, 2-chloro- |
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Experimental data |
CH2CHCH2CH2Cl |
1-Butene, 4-chloro- |
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Experimental data |
CH2CHCHClCH3 |
1-Butene, 3-chloro- |
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Experimental data |
CH2ClCHCHCH3 |
2-Butene, 1-chloro- |
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Experimental data |
CH3CClCHCH3 |
2-Butene, 2-chloro-, (E)- |
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Experimental data |
CH3CClCHCH3 |
2-Butene, 2-chloro-, (Z)- |
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Experimental data |
CHClCHCH2CH3 |
(E)-1-Chloro-1-butene |
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Experimental data |
CHClCHCH2CH3 |
(Z)-1-Chloro-1-butene |
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Experimental data |
C4H9F |
1-fluorobutane |
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Experimental data |
CH3CHFCH2CH3 |
2-fluorobutane |
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Experimental data |
CH2ClCH2CH2CH3 |
Butane, 1-chloro- |
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Experimental data |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
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Experimental data |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
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Experimental data |
C2H2N2O |
Furazan |
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Experimental data |
C6H2 |
hexatriyne |
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Experimental data |
C6H4 |
(E)-Hexa-1,5-diyne-3-ene |
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Experimental data |
C6H4 |
(Z)-Hexa-1,5-diyne-3-ene |
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Experimental data |
C6H4 |
Benzyne |
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Experimental data |
C6H6 |
Prismane |
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Experimental data |
C6H6 |
1,2,4,5-Hexatetraene |
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Experimental data |
C6H6 |
2,4-Hexadiyne |
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Experimental data |
C6H6 |
3,4-Dimethylenecyclobutene |
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Experimental data |
C6H6 |
Benzvalene |
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Experimental data |
C6H6 |
Dewar Benzene |
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Experimental data |
C6H6 |
Hexa-1,5-diene-3-yne |
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Experimental data |
C6H6 |
Trimethylenecycopropane |
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Experimental data |
C6H7+ |
benzene, protonated |
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Experimental data |
C6H8 |
(E)-hexa-1,3,5-triene |
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Experimental data |
C6H8 |
(E)-hexa-2,3,4-triene |
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Experimental data |
C6H8 |
(Z)-hexa-1,3,5-triene |
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Experimental data |
C6H8 |
(Z)-hexa-2,3,4-triene |
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Experimental data |
C6H8 |
1,3-Cyclohexadiene |
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Experimental data |
C6H8 |
1,4-Cyclohexadiene |
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Experimental data |
C6H8 |
3-Methylenecyclopentene |
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Experimental data |
C6H8 |
Bicyclo[2.1.1]hex-2-ene |
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Experimental data |
C6H8 |
Bicyclo[2.2.0]hex-1(4)-ene |
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Experimental data |
C6H8 |
Bicyclo[3.1.0]hex-2-ene |
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Experimental data |
C6H10 |
1,3-Hexadiene, (E)- |
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Experimental data |
C6H10 |
1,3-Hexadiene, (Z)- |
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Experimental data |
C6H10 |
1,4-Hexadiene, (E)- |
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Experimental data |
C6H10 |
1,4-Hexadiene, (Z)- |
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Experimental data |
C6H10 |
1,5-Hexadiene |
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Experimental data |
C6H10 |
1-Butyne, 3,3-dimethyl- |
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Experimental data |
C6H10 |
1-Hexyne |
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Experimental data |
C6H10 |
2,4-Hexadiene, (E,E)- |
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Experimental data |
C6H10 |
2,4-Hexadiene, (E,Z)- |
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Experimental data |
C6H10 |
2,4-Hexadiene, (Z,Z)- |
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Experimental data |
C6H10 |
2-Hexyne |
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Experimental data |
C6H10 |
3-Hexyne |
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Experimental data |
C6H10 |
cyclohexene |
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Experimental data |
C6H10 |
Cyclopentene, 1-methyl- |
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Experimental data |
C6H10 |
Cyclopentene, 3-methyl- |
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Experimental data |
C6H10 |
Cyclopentene, 4-methyl- |
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Experimental data |
C4H6(CH3)2 |
1,1-dimethylcyclobutane |
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Experimental data |
C6H12 |
(1R,2R)-1,2-dimethylcyclobutane |
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Experimental data |
C6H12 |
(1r,3r)-1,3-dimethylcyclobutane |
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Experimental data |
C6H12 |
(E)-2-Hexene |
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Experimental data |
C6H12 |
(E)-3-methylpent-2-ene |
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Experimental data |
C6H12 |
(E)-hex-3-ene |
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Experimental data |
C6H12 |
(Z)-3-methylpent-2-ene |
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Experimental data |
C6H12 |
(Z)-hex-2-ene |
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Experimental data |
C6H12 |
(Z)-hex-3-ene |
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Experimental data |
C6H12 |
2,3-dimethylbut-1-ene |
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Experimental data |
C6H12 |
2,3-dimethyl-but-2-ene |
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Experimental data |
C6H12 |
3-methylenepentane |
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Experimental data |
C6H12 |
cis-1,2-dimethylcyclobutane |
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Experimental data |
C6H12 |
cis-1,3-dimethylcyclobutane |
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Experimental data |
C6H12 |
Cyclohexane |
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Experimental data |
C6H12 |
Cyclopentane, methyl- |
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Experimental data |
C6H12 |
Ethylcyclobutane |
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Experimental data |
C6H12 |
hex-1-ene |
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Experimental data |
C6H14 |
Butane, 2,2-dimethyl- |
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Experimental data |
C6H14 |
Butane, 2,3-dimethyl- |
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Experimental data |
C6H14 |
Hexane |
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Experimental data |
C6H14 |
Pentane, 2-methyl- |
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Experimental data |
C6H14 |
Pentane, 3-methyl- |
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Experimental data |
C4N2 |
2-Butynedinitrile |
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Experimental data |
C4H2N2 |
Fumaronitrile |
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Experimental data |
C4H4N2 |
Succinonitrile |
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Experimental data |
C2H4N4 |
1H-Tetrazole, 5-methyl- |
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Experimental data |
C5H5N |
Bicyclo[1.1.0]butane-1-carbonitrile |
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Experimental data |
C5H5N |
E-2,4-pentadienenitrile |
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Experimental data |
C6H6 |
Fulvene |
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Experimental data |
C4H6N2 |
1H-Imidazole, 2-methyl- |
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Experimental data |
C5H7N |
(E)-2-Pentenenitrile |
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Experimental data |
C5H7N |
(E)-3-Pentenenitrile |
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Experimental data |
C5H7N |
(Z)-2-Pentenenitrile |
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Experimental data |
C5H7N |
1H-Pyrrole, 1-methyl- |
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Experimental data |
C5H7N |
Cyclobutanecarbonitrile |
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Experimental data |
C5H9N |
1,2,3,6-Tetrahydropyridine |
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Experimental data |
C5H9N |
Butanenitrile, 2-methyl- |
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Experimental data |
C5H9N |
Pentanenitrile |
List all bonds |
Experimental data |
C5H9N |
Propanenitrile, 2,2-dimethyl- |
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Experimental data |
C6H10 |
Bicyclo[3.1.0]hexane |
List all bonds |
Experimental data |
C5H11N |
Cyclopentanamine |
List all bonds |
Experimental data |
C5H11N |
Piperidine |
List all bonds |
Experimental data |
C4H12N2 |
1,2-Butanediamine |
List all bonds |
Experimental data |
C4H12N2 |
2-Methyl-1,2-propanediamine |
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Experimental data |
C2O4-- |
oxalate anion |
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Experimental data |
C2H2O4 |
Oxalic Acid |
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Experimental data |
C2H3NO3 |
Oxamic acid |
List all bonds |
Experimental data |
C4H4O2 |
2(5H)-Furanone |
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Experimental data |
C4H4O2 |
2-Oxetanone, 4-methylene- |
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Experimental data |
C2H4N2O2 |
Oxalamide |
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Experimental data |
C2H4N2S2 |
Ethanedithioamide |
List all bonds |
Experimental data |
C2H4CO3 |
Ethylene carbonate |
List all bonds |
Experimental data |
C3H4O2S |
2H-Thiete-1,1-dioxide |
List all bonds |
Experimental data |
C3H4S3 |
1,3-Dithiolane-2-thione |
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Experimental data |
C4H5NO |
3-Methylisoxazole |
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Experimental data |
C4H5NO |
Isoxazole, 5-methyl- |
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Experimental data |
C4H5NS |
4-Methylthiazole |
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Experimental data |
C2H5NO3 |
Nitric acid, ethyl ester |
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Experimental data |
C5H6O |
2H-Pyran |
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Experimental data |
C5H6O |
2-methylfuran |
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Experimental data |
C5H6O |
3-Methylfuran |
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Experimental data |
C5H6O |
Pentadienal |
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Experimental data |
C5H6S |
Thiophene, 2-methyl- |
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Experimental data |
C5H6S |
Thiophene, 3-methyl- |
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Experimental data |
C4H6O2 |
γ–Butyrolactone |
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Experimental data |
C4H6O2 |
2,3-Butanedione |
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Experimental data |
C4H6O2 |
2-Propenoic acid, methyl ester |
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Experimental data |
C4H6O2 |
Crotonic Acid |
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Experimental data |
C4H6OS |
2,3-dihydrothiophene-2-ol |
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Experimental data |
C4H6OS |
2,5-dihydrothiophene-3-ol |
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Experimental data |
C4H6OS |
4,5-dihydrothiophene-2-ol |
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Experimental data |
C4H6OS |
4,5-dihydrothiophene-3-ol |
List all bonds |
Experimental data |
C4H6OS |
Dihydro-2-(3H)-thiophenone |
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Experimental data |
C4H6OS |
Dihydro-3-(2H)-thiophenone |
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Experimental data |
C4H7NO |
2-Pyrrolidinone |
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Experimental data |
C4H7NO |
Ethoxyacetonitrile |
List all bonds |
Experimental data |
C4H7NO |
Methacrylamide |
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Experimental data |
C4H7NO |
Oxazole, 4,5-dihydro-2-methyl- |
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Experimental data |
C3H7ONO |
Propyl nitrite |
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Experimental data |
CH3CH(CH3)ONO |
Isopropyl nitrite |
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Experimental data |
CH3CH(NH2)COOH |
Alanine |
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Experimental data |
CH3NHCH2COOH |
Sarcosine |
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Experimental data |
NH2CH2CH2COOH |
β–alanine |
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Experimental data |
NH2COOC2H5 |
Urethane |
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Experimental data |
C5H8O |
2H-Pyran, 3,4-dihydro- |
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Experimental data |
C5H8O |
Cyclopentanone |
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Experimental data |
C5H8O |
Furan, 2,3-dihydro-5-methyl- |
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Experimental data |
C5H8O |
Methyl cyclopropyl ketone |
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Experimental data |
NH2CONHC2H5 |
Urea, ethyl- |
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Experimental data |
C4H8O2 |
1,3-Dioxane |
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Experimental data |
C4H8O2 |
1,3-Dioxolane, 2-methyl- |
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Experimental data |
C4H8O2 |
1,4-Dioxane |
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Experimental data |
C4H8O2 |
Ethyl acetate |
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Experimental data |
C4H8OS |
s-Ethyl thioacetate |
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Experimental data |
C3H8O3 |
1,2,3-Propanetriol |
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Experimental data |
C3H8O2S |
(Methylsulfonyl)ethane |
List all bonds |
Experimental data |
C4H9NO |
Butanamide |
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Experimental data |
C4H9NO |
Propanamide, 2-methyl- |
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Experimental data |
C5H10O |
2-Butanone, 3-methyl- |
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Experimental data |
C5H10O |
2H-Pyran, tetrahydro- |
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Experimental data |
C5H10O |
2-methylbutyraldehyde |
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Experimental data |
C5H10O |
2-Pentanone |
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Experimental data |
C5H10O |
3-Pentanone |
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Experimental data |
C5H10O |
Cyclopentanol |
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Experimental data |
C5H10O |
Oxetane, 3,3-dimethyl- |
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Experimental data |
C5H10O |
Pentanal |
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Experimental data |
C5H10S |
2H-Thiopyran, tetrahydro- |
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Experimental data |
C5H10S |
3-Ethylthio-1-propene |
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Experimental data |
C5H10S |
Cyclopentanethiol |
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Experimental data |
C5H10S |
Thiophene, tetrahydro-2-methyl- |
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Experimental data |
C5H10S |
Thiophene, tetrahydro-3-methyl- |
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Experimental data |
C4H10O2 |
1,1-Dimethoxyethane |
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Experimental data |
C4H10O2 |
1,3-Butanediol |
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Experimental data |
C4H10O2 |
1,4-Butanediol |
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Experimental data |
C4H10O2 |
Ethane, 1,2-dimethoxy- |
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Experimental data |
C4H10OS |
Diethyl sulfoxide |
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Experimental data |
C4H10S2 |
1,4-Butanedithiol |
List all bonds |
Experimental data |
C4H11NO |
Diethylhydroxylamine |
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Experimental data |
C5H12O |
1-Butanol, 2-methyl- |
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Experimental data |
C5H12O |
1-Butanol, 3-methyl- |
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Experimental data |
C5H12O |
1-Pentanol |
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Experimental data |
C5H12O |
2-Butanol, 3-methyl- |
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Experimental data |
C5H12O |
2-Pentanol |
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Experimental data |
C5H12O |
3-Pentanol |
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Experimental data |
C5H12O |
Butane, 1-methoxy- |
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Experimental data |
C5H12O |
Propane, 1-ethoxy- |
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Experimental data |
C5H12O |
Propane, 2-methoxy-2-methyl- |
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Experimental data |
C5H12S |
1-Butanethiol, 2-methyl- |
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Experimental data |
C5H12S |
1-Butanethiol, 3-methyl- |
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Experimental data |
C5H12S |
1-Pentanethiol |
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Experimental data |
C5H12S |
1-Propanethiol, 2,2-dimethyl- |
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Experimental data |
C5H12S |
2-Butanethiol, 2-methyl- |
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Experimental data |
C5H12S |
2-Butanethiol, 3-methyl- |
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Experimental data |
C5H12S |
Butane, 1-(methylthio)- |
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Experimental data |
C5H12S |
Ethyl propyl sulfide |
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Experimental data |
C5H12S |
Propane, 2-(ethylthio)- |
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Experimental data |
C5H12S |
Propane, 2-methyl-2-(methylthio)- |
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Experimental data |
C4F2 |
difluorobutadiyne |
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Experimental data |
ClCOClCO |
Oxalyl chloride |
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Experimental data |
CF3CN |
Acetonitrile, trifluoro- |
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Experimental data |
CF3CN+ |
Acetonitrile, trifluoro- cation |
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Experimental data |
CF3CHO |
trifluoroacetaldehyde |
List all bonds |
Experimental data |
CCl3CHO |
trichloroacetaldehyde |
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Experimental data |
CHFClCHClF |
ethane, 1,2-dichloro-1,2-difluoro- |
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Experimental data |
CF3CH2F |
1,1,1,2-tetrafluoroethane |
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Experimental data |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
List all bonds |
Experimental data |
CF3CH2Cl |
2,2,2-Trifluoroethyl chloride |
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Experimental data |
CHFClCHFCl |
1,2-dichloro-1,2-difluoroethane RR |
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Experimental data |
CH2ClCCl3 |
1,1,1,2-tetrachloroethane |
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Experimental data |
CH2BrCBr3 |
1,1,1,2-tetrabromo ethane |
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Experimental data |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
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Experimental data |
CF3COOH |
trifluoroacetic acid |
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Experimental data |
C4H3ClO |
Furan, 2-chloro |
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Experimental data |
C4H3ClO |
Furan,3-chloro |
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Experimental data |
C3H5ClO2 |
Carbonochloridic acid, ethyl ester |
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Experimental data |
C3H5Cl3 |
Propane, 1,2,3-trichloro- |
List all bonds |
Experimental data |
C4H8Cl2 |
1,4-Dichlorobutane |
List all bonds |
Experimental data |
C4H8Cl2 |
Butane, 1,2-dichloro- |
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Experimental data |
C4H8Cl2 |
Butane, 1,3-dichloro- |
List all bonds |
Experimental data |
C4H8Cl2 |
Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)- |
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Experimental data |
C4H8Cl2 |
Butane, 2,3-dichloro-, (r*,s*)- |
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Experimental data |
C4H9ClO |
1-Chloro-2-ethoxyethane |
List all bonds |
Experimental data |
C5H11Cl |
Pentane, 1-chloro- |
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Experimental data |
C4H8O2 |
Butanoic acid |
List all bonds |
Experimental data |
C7H7 |
cycloheptatrienyl radical |
List all bonds |
Experimental data |
C7H7+ |
cycloheptatrienyl cation |
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Experimental data |
C6H5CH3 |
toluene |
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Experimental data |
C7H8 |
cycloheptatriene |
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Experimental data |
C7H8 |
Norbornadiene |
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Experimental data |
C7H8 |
Quadricyclane |
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Experimental data |
C7H12 |
Norbornane |
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Experimental data |
C7H14 |
cycloheptane |
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Experimental data |
C7H16 |
2-methylhexane |
List all bonds |
Experimental data |
C7H16 |
3-methylhexane |
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Experimental data |
C7H16 |
heptane |
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Experimental data |
CH(CN)3 |
tricyanomethane |
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Experimental data |
HN=C=C(CN)2 |
Dicyanoketenimine |
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Experimental data |
C6H7N |
2-Methylpyridine |
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Experimental data |
C6H13N |
2-Methylpiperidine |
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Experimental data |
C6H13N |
cyclohexanamine |
List all bonds |
Experimental data |
C6H15N |
triethylamine |
List all bonds |
Experimental data |
C4H2O3 |
Maleic Anhydride |
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Experimental data |
C5H4O2 |
4-Cyclopentene-1,3-dione |
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Experimental data |
C5H4O2 |
furfural |
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Experimental data |
C5H5NO |
2(1H)-Pyridinone |
List all bonds |
Experimental data |
C5H5NO |
2(3H)-Pyridinone |
List all bonds |
Experimental data |
C5H5NO |
2(5H)-Pyridinone |
List all bonds |
Experimental data |
C5H5NO |
3(2H)-Pyridinone |
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Experimental data |
C5H5NO |
3(4H)-Pyridinone |
List all bonds |
Experimental data |
C5H5NO |
3(6H)-Pyridinone |
List all bonds |
Experimental data |
C5H5NO |
4(1H)-Pryidinone |
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Experimental data |
C5H5NO |
4(3H)-Pryidinone |
List all bonds |
Experimental data |
C6H6O |
2,4-Cyclohexadienone |
List all bonds |
Experimental data |
C6H6O |
2,5-Cyclohexadienone |
List all bonds |
Experimental data |
HO2CCHNH2CH2OH |
Serine |
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Experimental data |
C5H8O2 |
Acetylacetone |
List all bonds |
Experimental data |
C4H8O2S |
Sulfolane |
List all bonds |
Experimental data |
C7H10 |
Norbornene |
List all bonds |
Experimental data |
CH(C2H3)3 |
trivinyl methane |
List all bonds |
Experimental data |
C6H10O |
cyclohexanone |
List all bonds |
Experimental data |
C6H12O |
hexanal |
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Experimental data |
C6H12O |
Oxepane |
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Experimental data |
C3H7OC3H7 |
di-n-propyl ether |
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Experimental data |
CF3COO- |
trifluoro acetate anion |
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Experimental data |
CF3COF |
trifluoroacetyl fluoride |
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Experimental data |
CF3COCl |
trifluoroacetyl chloride |
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Experimental data |
CF3CHF2 |
pentafluoroethane |
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Experimental data |
CF3CHFCl |
1,1,1,2-tetrafluorochloroethane |
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Experimental data |
CF3CHCl2 |
1,1-Dichloro-2,2,2-trifluoroethane |
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Experimental data |
CHCl2CClF2 |
Ethane, 1,2,2-trichloro-1,1-difluoro- |
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Experimental data |
CCl3CHCl2 |
pentachloroethane |
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Experimental data |
C8H6 |
Calicene |
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Experimental data |
C6H5CCH |
phenylacetylene |
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Experimental data |
C8H6 |
benzocyclobutadiene |
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Experimental data |
C8H6 |
Pentalene |
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Experimental data |
C6H5CHCH2 |
Styrene |
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Experimental data |
C8H8 |
cubane |
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Experimental data |
C8H8 |
cyclooctatetraene |
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Experimental data |
C6H5CH2CH3 |
Ethylbenzene |
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Experimental data |
CH3C6H4CH3 |
meta-xylene |
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Experimental data |
CH3C6H4CH3 |
paraxylene |
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Experimental data |
C8H14 |
Bicyclo[2.2.2]octane |
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Experimental data |
C8H16 |
cyclooctane |
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Experimental data |
(CH3)3CC(CH3)3 |
tetramethylbutane |
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Experimental data |
C8H18 |
Octane |
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Experimental data |
C6H5CN |
phenyl cyanide |
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Experimental data |
C6H12N2 |
Triethylenediamine |
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Experimental data |
C4O4-- |
squarate dianion |
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Experimental data |
C6H4O2 |
parabenzoquinone |
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Experimental data |
C4H4N2O2 |
Uracil |
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Experimental data |
C6H5CHO |
benzaldehyde |
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Experimental data |
C5H9NO2 |
Proline |
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Experimental data |
C6H12O2 |
Methyl pivalate |
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Experimental data |
C6H12O2 |
Hexanoic acid |
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Experimental data |
C4F4 |
tetrafluorcyclobutadiene |
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Experimental data |
CF3CF2Cl |
pentafluorochloroethane |
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Experimental data |
CF2ClCF2Cl |
1,2-Dichloro-1,1,2,2-tetrafluoroethane |
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Experimental data |
CF3CFCl2 |
1,1-Dichlorotetrafluoroethane |
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Experimental data |
CF2ClCFCl2 |
Ethane, 1,1,2-trichloro-1,2,2-trifluoro- |
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Experimental data |
CF3CCl3 |
1,1,1-trifluoro-2,2,2-trichloroethane |
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Experimental data |
C2F6 |
hexafluoroethane |
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Experimental data |
C2Cl6 |
hexachloroethane |
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Experimental data |
C9H8 |
Indene |
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Experimental data |
C9H8 |
spiro[4.4]nona-1,3,6,8-tetraene |
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Experimental data |
C9H12 |
n-propyl benzene |
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Experimental data |
C9H20 |
Nonane |
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Experimental data |
C(CN)4 |
tetracyanomethane |
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Experimental data |
C8H7N |
Indole |
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Experimental data |
C6H5COOH |
benzoic acid |
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Experimental data |
CH3COC6H5 |
acetophenone |
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Experimental data |
C3F6 |
hexafluoropropene |
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Experimental data |
C8H18O |
1-Octanol |
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Experimental data |
C10H10 |
bullvalene |
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Experimental data |
C10H16 |
adamantane |
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Experimental data |
C6N4 |
Tetracyanoethylene |
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Experimental data |
C6N4- |
tetracyanoethylene anion |
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Experimental data |
C10H22 |
Decane |
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Experimental data |
C4F6 |
perfluorobutadiene |
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Experimental data |
C3F8 |
perfluoropropane |
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Experimental data |
C12H8 |
biphenylene |
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Experimental data |
C12H10 |
biphenyl |
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Experimental data |
C12H10 |
Heptalene |
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Experimental data |
C6H12O6 |
Inositol |
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Experimental data |
C13H10 |
Fluorene |
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Experimental data |
C14H14 |
Bibenzyl |
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Experimental data |
C6H5COC6H5 |
benzophenone |
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Experimental data |
C19H16 |
Triphenylmethane |
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Experimental data |
C60 |
Buckminsterfullerene |
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Experimental data |