National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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Molecules with H in CCCBDB

Click on the molecule name for links to all the data in the CCCBDB for that molecule.
Molecule Name Cation Name Anion Name
H Hydrogen atom H+ Hydrogen atom cation H- Hydrogen atom anion
H2 Hydrogen diatomic H2+ Hydrogen cation H2- hydrogen diatomic anion
HD Deuterium hydride
HeH Helium hydride HeH+ Helium hydride cation
LiH Lithium Hydride LiH+ lithium hydride cation LiH- lithium hydride anion
BeH beryllium monohydride BeH+ beryllium monohydride cation BeH- berylium monohydride anion
BH Boron monohydride BH+ boron monohydride cation BH- boron monohydride anion
CH Methylidyne CH+ Methylidyne cation CH- methylidyne anion
NH Imidogen NH+ imidogen cation NH- Imidogen anion
OH Hydroxyl radical OH+ hydoxyl cation OH- hydroxide anion
HF Hydrogen fluoride HF+ hydrogen fluoride cation HF- hydrogen fluoride anion
NeH neon hydrogen NeH+ neon hydrogen cation
NaH sodium hydride NaH+ sodium hydride cation NaH- sodium hydride anion
MgH magnesium monohydride MgH+ magnesium monohydride cation MgH- magnesium monohydride anion
AlH aluminum monohydride AlH+ aluminum monohydride cation AlH- aluminum monohydride anion
SiH Silylidyne SiH+ silicon monohydride cation SiH- silicon monohydride anion
PH phosphorus monohydride PH+ phosphorus monohydride cation PH- phosphorus monohydride anion
HS Mercapto radical HS+ sulfur monohydride cation HS- mercapto anion
HCl Hydrogen chloride HCl+ hydrogen chloride cation HCl- hydrogen chloride anion
   ArH+ Argon hydride cation
KH Potassium hydride KH+ Potassium hydrogen cation
CaH Calcium monohydride CaH+ Calcium monohydride cation
ScH Scandium monohydride ScH+ Scandium monohydride cation
TiH Titanium monohydride
CuH Copper monohydride
ZnH Zinc monohydride
GaH Gallium monohydride GaH+ Gallium monohydride cation
GeH germylidene GeH+ Germaniun monohyrdide cation
AsH Arsenic monohydride AsH+ Arsenic monohydride cation
HSe Selenium monohydride HSe+ selenium monohydride cation HSe- selenium monohydride anion
HBr hydrogen bromide HBr+ hydrogen bromide cation HBr- hydrogen bromide anion
HI Hydrogen iodide
   H3+ hydrogen trimer cation
BeH2 beryllium dihydride BeH2+ Beryllium dihydride cation
BH2 boron dihydride BH2+ Boron dihydride cation BH2- boron dihydride anion
CH2 Methylene CH2+ methylene cation CH2- methylene anion
C2H Ethynyl radical C2H+ Ethynyl cation C2H- Ethynyl anion
NH2 Amino radical NH2+ Amino cation NH2- amino anion
HNB hydrogen nitrogen boron
HCN Hydrogen cyanide HCN+ hydrogen cyanide cation HCN- Hydrogen cyanide anion
HNC hydrogen isocyanide
NNH Dinitrogen monohydride NNH+ Dinitrogen monohydride cation
H2O Water H2O+ water cation H2O- water anion
HDO Water-d1
LiOH lithium hydroxide
BeOH beryllium hydroxide
HBO Boron hydride oxide
HCO Formyl radical HCO+ Formyl cation HCO- formyl anion
   COH+ Carbon Monoxide, protonated
HNO Nitrosyl hydride HNO+ Nitrosyl hydride cation HNO- Nitrosyl hydride anion
NOH NOH NOH+ nitric oxide O-protonated
HO2 Hydroperoxy radical HO2+ Hydroperoxy cation HO2- Hydroperoxy anion
   H2F+ dihydrogen fluoride cation
HCF Fluoromethylene
HOF Hypofluorous acid
NaOH sodium hydroxide
MgH2 magnesium dihydride
MgOH magnesium hydroxide
AlH2 aluminum dihydride AlH2+ aluminum dihydride cation AlH2- aluminum dihydride anion
SiH2 silicon dihydride SiH2+ silicon dihydride cation SiH2- silicon dihydride anion
PH2 Phosphino radical PH2+ Phosphino cation PH2- Phosphino anion
H2S Hydrogen sulfide H2S+ Hydrogen sulfide cation H2S- Hydrogen sulfide anion
HBS hydrogen boron sulfide
HCS Thioformyl radical HCS+ Thioformyl cation HCS- Thioformyl anion
HS2 Thiosulfeno radical
   H2Cl+ dihydrogen monochloride cation
HCCl Chloromethylene
HOCl hypochlorous acid
H2Ar H2 Ar dimer
CaH2 Calcium Hydride
CaOH Calcium monohydroxide
ZnH2 Zinc hydride
GeH2 germylene    GeH2- germylene anion
AsH2 Arsenic dihydride AsH2+ Arsenic dihydride cation
H2Se Hydrogen selenide H2Se+ Hydrogen selenide cation
   H2Br+ protonated hydrogen bromide
CHBr bromomethylene
HOBr Hypobromous acid HOBr+ Hypobromous acid cation
BH3 boron trihydride BH3+ boron trihydride cation BH3- boron trihydride anion
CH3 Methyl radical CH3+ methyl cation CH3- methyl anion
C2H2 Acetylene C2H2+ acetylene cation
CCH2 vinylidene
NH3 Ammonia NH3+ ammonia cation NH3- Ammonia anion
H2CN H2CN H2CN+ hydrocyanonium cation
N2H2 (Z)-Diazene
N2H2 trans-diazine
HCCN cyanomethylene
HN3 hydrogen azide
   H3O+ hydronium cation
H2CO Formaldehyde H2CO+ formaldehyde cation H2CO- formaldehyde anion
HOCH hydroxycarbene
H2NO nitroxide
H2O2 Hydrogen peroxide H2O2+ Hydrogen peroxide cation
HCCO ketenyl radical
HNCO Isocyanic acid
HOCN cyanic acid
HCNO fulminic acid
HOCO Hydrocarboxyl radical HOCO+ Hydrocarboxyl cation
HCOO formate neutral radical
     HCO2- formate anion
   NNOH+ Nitrous Oxide, O-protonated
   HNNO+ Nitrous oxide, N-protonated
HNO2 Nitrous acid HNO2+ nitrous acid cation
   O3H+ protonated ozone
CH2F fluoromethyl radical
NH2F monofluoroamine
H2F2 Hydrogen fluoride dimer
HCCF Fluoroacetylene HCCF+ fluoroacetylene cation
HFCO formyl fluoride HFCO+ formyl fluoride cation
BHF2 Difluoroborane
CHF2 difluoromethyl radical
AlH3 aluminum trihydride AlH3+ aluminum trihydride cation AlH3- aluminum trihydride anion
SiH3 Silyl radical SiH3+ Silyl cation SiH3- Silyl anion
PH3 Phosphine PH3+ Phosphine cation
   H3S+ Sulfonium cation
H2CS Thioformaldehyde
   SO2H+ protonated sulfur dioxide
H2S2 Disulfane H2S2+ hydrogen disulfide cation
NH2Cl chloramine
HCCCl Chloroacetylene
COHCl Formyl chloride
HOClO Chlorous acid
BHCl2 Borane, dichloro-
CHCl2 dichloromethyl radical
ScH3 Scandium trihydride
ZnCH2 Zinc methylene
GaH3 Gallium trihydride
GeH3 Germyl radical GeH3+ germyl cation
AsH3 Arsine AsH3+ Arsine cation
   H3Se+ Hydrogen Selenide, protonated
CH2Cl chloromethyl radical
CH2Br bromomethyl radical
BH4 borohydride    BH4- borohydride anion
CH4 Methane CH4+ Methane cation CH4- Methane anion
CH3D methane-d
CH2D2 methane-d2
CHD3 methane-d3
CH3Li methyl lithium
CH2BH methyleneborane
C2H3 vinyl C2H3+ vinyl cation C2H3- vinyl anion
   NH4+ ammonium cation
CH2NH Methanimine
HNCNH diiminomethane
CH2NN diazirine
CH2NN diazomethane
NH2CN cyanamide
HCCCN Cyanoacetylene HCCCN+ Cyanoacetylene cation
CH3O Methoxy radical CH3O+ Methoxy cation CH3O- methoxy anion
CH2OH Hydroxymethyl radical CH2OH+ hydroxymethyl cation
NH2OH hydroxylamine
NH3O Ammonia Oxide
   H3O2+ hydrogen peroxide, protonated
C2H2O Oxirene
CH2CO Ketene CH2CO+ Ketene cation
HCCOH ethynol
HCOOH Formic acid
CH2O2 Dioxirane
NH2NO Nitrosamide
H2COO dioxymethyl
H2O3 Hydrogen trioxide
     HCO3- bicarbonate anion
HNO3 Nitric acid
CH3F Methyl fluoride
CH2F2 Methane, difluoro-
CHF3 Methane, trifluoro-
   NF3H+ protonated nitrogen trifluoride
Mg(OH)2 Magnesium dihydroxide
     AlH4- Aluminum tetrahydride anion
SiH4 Silane SiH4+ Silane cation
SiH3F monofluorosilane
   PH4+ phosphonium cation
H3PO Phosphine oxide
H2POH Phosphinous acid
CH3S thiomethoxy
   H2CSH+ Thioformaldehyde, protonated
HSSSH trisulfane
CH3Cl Methyl chloride
CH2FCl fluorochloromethane
SiH3Cl chlorosilane
CH2Cl2 Methylene chloride
CHF2Cl difluorochloromethane
HClO3 Chloric Acid
CHFCl2 fluorodichloromethane
SiH2Cl2 dichlorosilane
CHCl3 Chloroform
SiHCl3 Trichlorosilane
CuCH3 monomethyl copper
ZnCH3 Zinc monomethyl
GeH4 Germane
CH3Br methyl bromide
CH2BrF Methane, bromofluoro-
SiH3Br bromosilane
CH2ClBr Methane, bromochloro-
CHBrF2 Methane, bromodifluoro-
CHFClBr fluorochlorobromomethane
CHBrCl2 Methane, bromodichloro-
CH2Br2 dibromomethane
CHClBr2 Methane, dibromochloro-
CHBr3 bromoform
CH3I methyl iodide
LiBH4 Lithium borohydride
B2H4 Diborane(4) D2d
HBHHBH Diborane(4) C2V
C2H4 Ethylene C2H4+ Ethylene cation C2H4- Ethylene anion
CH3CH methylmethylene
C3H3 Propargyl radical C3H3+ Propargyl cation C3H3- Propargyl anion
C3H3 cyclopropenyl radical C3H3+ cyclopropenyl cation
C4H2 Diacetylene C4H2+ diacetlyene cation
   CH2NH2+ methyleneamine cation
N2H4 Hydrazine N2H4+ hydrazine cation
CH3CN Acetonitrile CH3CN+ Acetonitrile cation CH3CN- acetonitrile anion
CH3NC methyl isocyanide
   NCNH3+ Cyanamide, protonated
   HNCNH2+ diiminomethane, protonated
CH3OH Methyl alcohol CH3OH+ Methyl alcohol cation CH3OH- Methyl alcohol anion
H2OH2O water dimer
CH2BOH hydroxy(methylene)borane
BH3CO Borane carbonyl
CH3BO Borane, methyloxo-
CH3CO Acetyl radical CH3CO+ acetyl cation CH3CO- Acetyl anion
CH2CHO Vinyloxy radical
CHONH2 formamide
CH2NOH formaldoxime
CH3NO nitrosomethane
CNOH3 1,2-oxaziridine
NH2NO2 nitramide
HOCHNH hydroxymethylimine
CH3OO methylperoxy radical CH3OO+ methylperoxy cation CH3OO- methylperoxy anion
C2H2O2 Ethanedial C2H2O2+ Ethanedial cation
H2CO3 Carbonic acid
   H2NO3+ Nitric Acid, Protonated
HOONO2 peroxy nitric acid
CH2CHF Ethene, fluoro- CH2CHF+ fluoroethene cation
CH2CF2 Ethene, 1,1-difluoro-
C2H2F2 Ethene, 1,2-difluoro-, (Z)-
C2H2F2 Ethene, 1,2-difluoro-, (E)-
C2HF3 Trifluoroethylene C2HF3+ Trifluoroethylene cation
CF3OH trifluoromethanol
NaOCH3 Sodium methoxide
CH2SiH2 silaethylene
CH3SH Methanethiol CH3SH+ Methanethiol cation
H2SO3 Sulfurous acid
     HSO4- bisulfate anion
HSO3F Fluorosulfonic acid
CH2CHCl Ethene, chloro-
CH3OCl methyl hypochlorite
CH2CCl2 Ethene, 1,1-dichloro-
CHClCHCl Ethene, 1,2-dichloro-, (Z)-
CHClCHCl Ethene, 1,2-dichloro-, (E)-
HClO4 perchloric acid
CHClCCl2 Trichloroethylene
CH3SeH Methane selenol
C2H3Br vinyl bromide
CHBrCF2 1-Bromo-2,2-difluoroethylene
CH3BH2 methylborane
C2H5 Ethyl radical C2H5+ Ethyl cation C2H5- Ethyl anion
CH3CCH propyne
CH2CCH2 allene
C3H4 cyclopropene
CH3NH2 methyl amine CH3NH2+ methyl amine cation
   N2H5+ protonated hydrazine
CH3CHN methylmethaniminyl radical
CH2CHNH vinylazine
NHCHNH2 aminomethanimine
C3H3N acrylonitrile C3H3N+ acrylonitrile cation
CH3N3 methyl azide
C3H2N2 Malononitrile
CH2N4 1H-Tetrazole
   CH3OH2+ Methanol, protonated
H2ONH3 Water Ammonia Dimer
CH3CHO Acetaldehyde
C2H4O Ethylene oxide
CH2CHOH ethenol
   H2CONH2+ protonated formamide
H2OH2CO water formaldehyde dimer
CH2(OH)2 methanediol
CH3OOH Methyl peroxide
     CH3COO- acetate anion
CH3NO2 Methane, nitro-
NH2COOH Carbamic acid
CH3ONO Methyl nitrite
H3BO3 Boric acid
   H3CO3+ carbonic acid, protonated
C3H2O2 Propiolic acid
CHOCOOH oxo acetic acid
CH3COF Acetyl fluoride
CF3CHO trifluoroacetaldehyde
CH3PH2 Methyl phosphine
PF3CH2 phosphorane, trifluoromethylene-
CF3PH2 phosphine, (trifluoromethyl)-
C2H4S Thiirane
CH3CHS Thioacetaldehyde
H2SO4 Sulfuric acid
CH3COCl Acetyl Chloride
CH2ClCHO chloroacetaldehyde
CHCl2CHO dichloroacetaldehyde
CCl3CHO trichloroacetaldehyde
H2SeO4 Selenic acid
B2H6 Diborane
C2H6 Ethane C2H6+ ethane cation
C3H5 Allyl radical C3H5+ Allyl cation
CH3CHCH 1-propenyl radical
C2H3CCH 1-Buten-3-yne
C4H4 cyclobutadiene
H2CCCCH2 Butatriene
C6H2 hexatriyne
BH3NH3 borane ammonia
CH3NH3 methyl ammonium radical CH3NH3+ protonated methylamine
NH3NH3 Ammonia Dimer
C2H5N Aziridine
CH2CHNH2 aminoethene
CH2NCH3 N-methylmethanimine
CH3CHNH ethanimine
NH2CCNH2 Diaminoacetylene
   CH3NHN2+ methyl azide, protonated
C3H3N2 imidazolyl radical    C3H3N2- imidizolyl anion
C2H3N3 1H-1,2,4-Triazole
C4H2N2 Fumaronitrile
C2H2N4 sym-tetrazine
CH3CH2O Ethoxy radical
CH3CHOH 1-hydroxy-ethyl radical CH3CHOH+ acetaldehyde, protonated
CH2CH2OH 2-hydroxy ethyl radical
CH3OCH2 methoxymethyl radical
CH2CHCHO Acrolein
C3H4O 2-Propyn-1-ol
C3H4O Cyclopropanone
C3H4O Methylketene
C3H4O allenol
NH2CONH2 Urea NH2CONH2+ Urea cation
CH3COOH Acetic acid
CH3OCHO methyl formate
CHOCH2OH hydroxy acetaldehyde
C2H4O2 1,3-dioxetane
   NH3COOH+ protonated Carbamic acid
   NH2COOH2+ Carbamic acid, O-protonated
HCOOHH2O Formic acid water dimer
H2OHCOOH Water formic acid dimer 1
H2OHCOOH Water formic acid dimer 2
HOCH2OOH hydroxy methyl peroxide
C3H3NO Isoxazole
C3H3NO Oxazole
CH3C(O)OO acetyl peroxy radical
CH3NO3 Methyl nitrate
C2H2O4 Oxalic Acid
C2H5F fluoroethane
CH3CHF2 Ethane, 1,1-difluoro-
C2H4F2 1,2-difluoroethane
CH3CF3 Ethane, 1,1,1-trifluoro-
NH3BF3 Amminetrifluoroboron
CHF2CHF2 1,1,2,2-tetrafluoroethane
CF3CH2F 1,1,1,2-tetrafluoroethane
CF3COOH trifluoroacetic acid
CF3CHF2 pentafluoroethane
Al2H6 dialane
CH3SiH3 methyl silane
Si2H6 disilane
SiH3CCl3 (trichloromethyl)silane
   CH3PH3+ methyl phosphine, protonated
H3PO4 Phosphoric Acid
NH2CSNH2 Thiourea
CH3CH2Cl Ethyl chloride
CH2ClCH2OH 2-Chloroethanol
CH2FCH2Cl Ethane, 1-chloro-2-fluoro-
CH3CHFCl Ethane, 1-chloro-1-fluoro-
CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro-
CH3CHCl2 Ethane, 1,1-dichloro-
CH3CF2Cl 1-Chloro-1,1-Difluoroethane
CH2ClCH2Cl Ethane, 1,2-dichloro-
CF3CH2Cl 2,2,2-Trifluoroethyl chloride
CH3CFCl2 1,1-Dichloro-1-fluoroethane
CH3CCl3 Ethane, 1,1,1-trichloro-
CH2ClCHCl2 1,1,2-trichloroethane
CF3CHFCl 1,1,1,2-tetrafluorochloroethane
CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR
SiCl3CH3 methyltrichlorosilane
CF3CHCl2 1,1-Dichloro-2,2,2-trifluoroethane
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane
Ga2H6 digallane
GeH3CH3 methyl germane
C2H5Br Ethyl bromide
CH2BrCH2Br Ethane, 1,2-dibromo-
CH3CBr3 1,1,1-tribromoethane
   C2H7+ Ethane, protonated
C3H6 Cyclopropane
CH2CHCH3 Propene
   C2H5NH+ Protonated Aziridine
NH2CH2NH2 diaminomethane
C2H5CN ethyl cyanide
CH5N3 Guanidine
C4H4N pyrrolide radical    C4H4N- pyrrolide anion
C3H4N2 1H-Pyrazole
C3H4N2 1H-Imidazole
C3H4N2 4H-Imidazole
C3H4N2 2H-Imidazole
C3H3N3 1,3,5-Triazine
CH3N5 5-Aminotetrazole
CH3CH2OH Ethanol
CH3OCH3 Dimethyl ether
H2OCH3OH water methanol dimer
CH3OHH2O methanol water dimer
CH3COCH2 Acetonyl radical
CH3CONH2 Acetamide
CH3CHNOH Acetaldoxime
HCONHCH3 N-methylformamide
C2H5OO ethylperoxy radical
   CH5N2O+ urea, N-protonated
   H2NCOHNH2+ urea, protonated
C4H4O Furan C4H4O+ Furan cation
C3H4O2 β–Propiolactone
C3H4O2 Methyl glyoxal
C3H4O2 2-Propenoic acid
C3H4O2 propanedial
C3H4O2 propenalol
HOCHCCHOH allenediol
HOCH2COOH Hydroxyacetic acid
C2H4O3 trioxolane124
C2H4O3 1,2,3-trioxolane
C2H3NO3 Oxamic acid
C4H2O3 Maleic Anhydride
CH3CH2SH ethanethiol
CH3SCH3 Dimethyl sulfide
C4H4S Thiophene
C3H5Cl 1-Propene, 3-chloro-
C3H5Cl 1-chloro-1-propene(Z)
C3H5Cl 1-chloro-1-propene(E)
   CH2ClCH2OH2+ 2-chloroethanol, protonated
C4H3ClO Furan, 2-chloro
C4H3ClO Furan,3-chloro
Zn(CH3)2 dimethyl zinc
CH3SeCH3 dimethylselenide
C3H7 Isopropyl radical C3H7+ Isopropyl cation
C3H7 n-Propyl radical
CH2CHCHCH2 1,3-Butadiene
CHCCH2CH3 1-Butyne
C4H6 Bicyclo[1.1.0]butane
CH3CCCH3 2-Butyne
CH2CCHCH3 1,2-Butadiene
C4H6 Cyclobutene
C4H6 1-Methylcyclopropene
C4H6 Methylenecyclopropane
C5H5 cyclopentadienyl radical
     C5H5- cylopentadienyl anion
C6H4 Benzyne
C6H4 (Z)-Hexa-1,5-diyne-3-ene
C6H4 (E)-Hexa-1,5-diyne-3-ene
CH3CH2NH2 Ethylamine
CH3NHCH3 Dimethylamine
CH3NNCH3 (E)-1,2-Dimethyldiazene
CH3NNCH3 (Z)-1,2-Dimethyldiazene
   CH6N3+ guanidinium
C4H5N Pyrrole
C4H5N (E)-2-Butenenitrile
C4H5N (Z)-2-Butenenitrile
C4H5N Cyclopropanecarbonitrile
C4H5N 3H-pyrrole
C4H5N 2H-pyrrole
C4H4N2 Succinonitrile
C4H4N2 Pyridazine
C4H4N2 1,3-Diazine
C4H4N2 Pyrazine
C2H4N4 1H-Tetrazole, 5-methyl-
C2H4N4 1H-Tetrazole, 1-methyl-
C2H4N4 2H-Tetrazole, 2-methyl-
CH3COCH3 Acetone    CH3COCH3- acetone anion
C3H6O Propylene oxide
C3H6O 2-Propen-1-ol
CH3CH2CHO Propanal
C3H6O Oxetane
C2H6O2 1,2-Ethanediol
CH3OOCH3 dimethylperoxide
CH2CHCONH2 Acrylamide
CH3OCH2CN Methoxyacetonitrile
H2NCH2COOH Glycine
C4H4O2 2-Oxetanone, 4-methylene-
C2H4CO3 Ethylene carbonate
C2H4N2O2 Oxalamide
C2H4O4 Formic acid dimer
C3H6S Thietane
C3H6S Thiirane, methyl-
CH3CSCH3 Thioacetone
CH3SOCH3 Dimethyl sulfoxide
CH5N3S Hydrazinecarbothioamide
CH2SHCH2SH 1,2-Ethanedithiol
CH3SSCH3 Disulfide, dimethyl
C3H4O2S 2H-Thiete-1,1-dioxide
C2H4N2S2 Ethanedithioamide
C3H4S3 1,3-Dithiolane-2-thione
C3H5ClO Oxirane, (chloromethyl)-
CH3CHBrCH3 i-propyl bromide
CH3CH2CH2Br n-propyl bromide
C3H8 Propane
CH3CHCHCH2 methylallyl radical
C5H6 1-Buten-3-yne, 2-methyl-
C5H6 1,3-Cyclopentadiene
C5H6 3-Penten-1-yne, (Z)-
C5H6 3-Penten-1-yne, (E)-
C5H6 Bicyclo[2.1.0]pent-2-ene
C5H6 Cyclopropylacetylene
C6H5 phenyl    C6H5- phenyl anion
   (CH3)2NH2+ dimethylammonium cation
   CH3CH2NH3+ ethylamine, protonated
C3H7N Cyclopropylamine
   C4H6N+ pyrrole, protonated
   C4H6N+ pyrrole, alpha-protonated
C3H6N2 3-Aminopropionitrile
C5H5N Pyridine
C5H5N Bicyclo[1.1.0]butane-1-carbonitrile
HOCH2CH2NH2 monoethanolamine
CH2CHOCHCH2 Vinyl ether
C4H6O Cyclobutanone
C4H6O Furan, 2,3-dihydro-
C4H6O Furan, 2,5-dihydro-
CHOCHCHCH3 2-Butenal
C4H6O cis-2-butenal
CH3CH2COOH Propanoic Acid
CH3COOCH3 methyl acetate
HCOOC2H5 Ethyl formate
C2H6N2O Urea, methyl-
C3H6O2 1,3-Dioxolane
C4H5NO Isoxazole, 5-methyl-
C4H5NO 3-Methylisoxazole
C2H5NO3 Nitric acid, ethyl ester
C5H4O2 4-Cyclopentene-1,3-dione
C5H4O2 furfural
SiH2(CH3)2 dimethylsilane
CH2CHSCHCH2 Divinyl sulfide
C4H6S Thiophene, 2,3-dihydro-
C4H6S Thiophene, 2,5-dihydro-
C2H6O2S Dimethyl sulfone
C4H5NS 4-Methylthiazole
CH3SSSCH3 dimethyl trisulfide
CH3CHClCH3 Propane, 2-chloro-
CH2ClCH2CH3 Propane, 1-chloro-
C3H5ClO2 Carbonochloridic acid, ethyl ester
CH2ClCHClCH3 Propane, 1,2-dichloro-
CH3CCl2CH3 Propane, 2,2-dichloro-
C3H5Cl3 Propane, 1,2,3-trichloro-
CH2CHCH2CH3 1-Butene
CH2C(CH3)CH3 1-Propene, 2-methyl-
C4H8 cyclobutane
CH3CHCHCH3 2-Butene, (Z)-
C4H8 methylcyclopropane
CH3CHCHCH3 2-Butene, (E)-
C5H7 cyclopentenyl radical
C5H7 1,3-pentadienyl radical
C6H6 Benzene
C6H6 Fulvene
C6H6 Hexa-1,5-diene-3-yne
C6H6 2,4-Hexadiyne
C6H6 Trimethylenecycopropane
C6H6 1,2,4,5-Hexatetraene
C2H8N2 Ethylenediamine
CH3NHNHCH3 dimethyl hydrazine
CH3CH(CH3)CN Propanenitrile, 2-methyl-
CH3CH2CH2CN Butanenitrile
B3N3H6 borazine
   C5H6N+ Pyridinium
C4H6N2 1H-Imidazole, 2-methyl-
CH3CHOHCH3 Isopropyl alcohol
C3H7OH 1-Propanol
CH3OC2H5 Ethane, methoxy-
H2OCH3OCH3 water dimethylether dimer
C3H7NO dimethylformamide
C3H7NO Propanamide
C5H6O 2-methylfuran
C5H6O 3-Methylfuran
C4H6O2 2-Propenoic acid, methyl ester
C4H6O2 γ–Butyrolactone
C4H6O2 Crotonic Acid
C4H6O2 2,3-Butanedione
C3H6O3 1,3,5-Trioxane
C2H6N2O2 Dimethylnitroamine
C2H6N2O2 (E)-Azodioxymethane
C6H5O phenoxy radical
C5H5NO 3-Pyridinol
C5H5NO 2-Pyridinol
C5H5NO 4-Pyridinol
C5H5NO 3(2H)-Pyridinone
C5H5NO 3(6H)-Pyridinone
C5H5NO 3(4H)-Pyridinone
C5H5NO 2(5H)-Pyridinone
C5H5NO 2(3H)-Pyridinone
C5H5NO 4(3H)-Pryidinone
C5H5NO 4(1H)-Pryidinone
C5H5NO 2(1H)-Pyridinone
C6H4O2 parabenzoquinone
C4H4N2O2 Uracil
C3H3N3O3 cyanuric acid
C6H5F Fluorobenzene
C6H4F2 orthodifluorobenzene
C6H4F2 metadifluorobenzene
C6H4F2 1,4-difluorobenzene
C6H3F3 Benzene trifluoride 123
CH3CHSHCH3 2-Propanethiol
C3H7SH 1-Propanethiol
CH3SCH2CH3 Ethane, (methylthio)-
C5H6S Thiophene, 2-methyl-
C5H6S Thiophene, 3-methyl-
C4H6OS Dihydro-3-(2H)-thiophenone
C4H6OS Dihydro-2-(3H)-thiophenone
C4H6OS Vinyl sulfoxide
C4H6OS 4,5-dihydrothiophene-3-ol
C4H6OS 2,5-dihydrothiophene-3-ol
C4H6OS 4,5-dihydrothiophene-2-ol
C4H6OS 2,3-dihydrothiophene-2-ol
CH6N4S Carbonothioic dihydrazide
C2H6O3S Sulfurous acid, dimethyl ester
C3H6S3 1,3,5-Trithiane
C3H6S3 Carbonotrithioic acid, dimethyl ester
CH2CHCHClCH3 1-Butene, 3-chloro-
CH2ClCHCHCH3 2-Butene, 1-chloro-
CH2CHCH2CH2Cl 1-Butene, 4-chloro-
CH2CClCH2CH3 1-Butene, 2-chloro-
CH3CClCHCH3 2-Butene, 2-chloro-, (Z)-
CH3CClCHCH3 2-Butene, 2-chloro-, (E)-
CHClCHCH2CH3 (Z)-1-Chloro-1-butene
CHClCHCH2CH3 (E)-1-Chloro-1-butene
C6H5Cl chlorobenzene
C6H4Cl2 1,2-dichlorobenzene
C6H4Cl2 1,3-dichlorobenzene
C6H5Br bromobenzene
C(CH3)3 Tert-butyl radical
CH3CHCH2CH3 2-Butyl radical
CH2CH(CH3)2 Isobutyl radical
C5H8 1,3-Butadiene, 2-methyl-
C5H8 Cyclopentene
C5H8 Spiropentane
C5H8 Bicyclo[2.1.0]pentane
C5H8 1,4-Pentadiene
C5H8 1,2-Pentadiene
C5H8 2,3-Pentadiene
C5H8 1,2-Butadiene, 3-methyl-
C5H8 1-pentyne
C5H8 Ethenylcyclopropane
C5H8 Cyclobutane, methylene-
C5H8 1,3-Pentadiene, (Z)-
C5H8 1,3-Pentadiene, (E)-
CH3CH(NH2)CH3 2-Propanamine
N(CH3)3 Trimethylamine
NH2CH2CH2CH3 1-Propanamine
C5H7N 1H-Pyrrole, 1-methyl-
C5H7N Cyclobutanecarbonitrile
C5H7N (E)-3-Pentenenitrile
C5H7N (Z)-2-Pentenenitrile
C5H7N (E)-2-Pentenenitrile
C6H5CN phenyl cyanide
C5H4N4 purine
CHOCH(CH3)CH3 Propanal, 2-methyl-
CH3COCH2CH3 2-Butanone
C2H3OC2H5 Ethene, ethoxy-
C4H8O Furan, tetrahydro-
CH2C(CH3)OCH3 1-Propene, 2-methoxy-
CHOCH2CH2CH3 Butanal
C4H8O Cyclobutanol
C3H8O2 Propylene glycol
C3H8O2 Methane, dimethoxy-
C3H8O2 1,3-Propanediol
C3H8O2 Hydroperoxide, 1-methylethyl
C4H7NO Methacrylamide
C4H7NO 2-Pyrrolidinone
C4H7NO Oxazole, 4,5-dihydro-2-methyl-
C4H7NO Ethoxyacetonitrile
HCONH2CN2H4 formamide aminomethanimine dimer
NH2COOC2H5 Urethane
CH3CH(NH2)COOH Alanine
NH2CH2CH2COOH β–alanine
CH3NHCH2COOH Sarcosine
CH3CH(CH3)ONO Iso-propyl nitrite
C3H7ONO Propyl nitrite
C6H5OH phenol
C6H6O 2,5-Cyclohexadienone
C6H6O 2,4-Cyclohexadienone
Al(CH3)3 trimethyl aluminum
P(CH3)3 trimethylphosphine
C4H8S Thiophene, tetrahydro-
C3H8S2 1,3-Propanedithiol
As(CH3)3 trimethyl arsine
B4H10 Tetraborane(10)
CH3CH(CH3)CH3 Isobutane
CH3CH2CH2CH3 Butane
C6H8 1,3-Cyclohexadiene
C6H8 1,4-Cyclohexadiene
C6H8 Bicyclo[3.1.0]hex-2-ene
C6H8 (E)-hexa-1,3,5-triene
C6H8 Bicyclo[2.1.1]hex-2-ene
C6H8 3-Methylenecyclopentene
C6H8 (Z)-hexa-1,3,5-triene
C6H8 Bicyclo[2.2.0]hex-1(4)-ene
C6H8 (Z)-hexa-2,3,4-triene
C6H8 (E)-hexa-2,3,4-triene
C6H5CH2 benzyl radical
C7H7 cycloheptatrienyl radical C7H7+ cycloheptatrienyl cation
C8H6 Pentalene
C6H5CCH phenylacetylene
C8H6 benzocyclobutadiene
C8H6 Calicene
   C3H7NH3+ n-propylamine, protonated
C6H7N 2-Methylpyridine
C4H9N Pyrrolidine
C4H9N Cyclobutylamine
C6H5NH2 aniline
C5H8O 2H-Pyran, 3,4-dihydro-
C5H8O Cyclopentanone
C5H8O Methyl cyclopropyl ketone
C5H8O Furan, 2,3-dihydro-5-methyl-
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl-
C4H8O2 1,4-Dioxane
C4H8O2 Ethyl acetate
C4H8O2 1,3-Dioxolane, 2-methyl-
C4H8O2 1,3-Dioxane
N(CH3)2CONH2 Urea, N,N-dimethyl-
NH2CONHC2H5 Urea, ethyl-
C4H8O2 Ethene, 1,1-dimethoxy-
C3H8O3 1,2,3-Propanetriol
C6H5CHO benzaldehyde
C6H5NO2 Nitrobenzene
SiH(CH3)3 trimethylsilane
C4H8OS s-Ethyl thioacetate
C3H8O2S (Methylsulphonyl)ethane
CH3CHClCH2CH3 Butane, 2-chloro-
CH2ClCH2CH2CH3 Butane, 1-chloro-
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl-
C4H8Cl2 1,4-Dichlorobutane
C4H8Cl2 Butane, 1,2-dichloro-
C4H8Cl2 Butane, 1,3-dichloro-
C4H8Cl2 Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)-
C4H8Cl2 Butane, 2,3-dichloro-, (r*,s*)-
CH2CHCH2CH2CH3 1-pentene
C5H10 Cyclopentane
C5H10 2-Butene, 2-methyl-
C5H10 1-Butene, 2-methyl-
C5H10 2-Pentene, (Z)-
C5H10 2-Pentene, (E)-
C5H10 Cyclopropane, 1,1-dimethyl-
C6H5CH3 toluene
C7H8 Norbornadiene
C3H10N2 1,2-Diaminopropane
C5H9N Pentanenitrile
C5H9N Propanenitrile, 2,2-dimethyl-
C5H9N 1,2,3,6-Tetrahydropyridine
C5H9N Butanenitrile, 2-methyl-
C4H10O Ethoxy ethane
C4H10O 1-Butanol C4H10O+ 1-Butanol cation
C4H10O Ethanol, 1,1-dimethyl-
C4H10O 1-Propanol, 2-methyl-
C4H10O Methyl propyl ether
C4H10O Propane, 2-methoxy-
C4H10O 2-Butanol, (.+/-.)-
C4H9NO Butanamide
C4H9NO Propanamide, 2-methyl-
C5H8O2 Acetylacetone
C6H5COOH benzoic acid
C(CH3)3SH 2-Propanethiol, 2-methyl-
C2H5SC2H5 Diethyl sulfide
CH2(SH)CH(CH3)CH3 1-Propanethiol, 2-methyl-
CH3CH(SH)CH2CH3 2-Butanethiol
CH3C(SCH3)HCH3 Propane, 2-(methylthio)-
C4H9ClO 1-Chloro-2-ethoxyethane
C5H11 2-Methylbut-2-yl radical
C6H10 cyclohexene
C6H10 Bicyclo[3.1.0]hexane
C6H10 1,5-Hexadiene
C6H10 1-Hexyne
C6H10 Cyclopentene, 1-methyl-
C6H10 2-Hexyne
C6H10 1-Butyne, 3,3-dimethyl-
C6H10 3-Hexyne
C6H10 Cyclopentene, 3-methyl-
C6H10 Cyclopentene, 4-methyl-
C6H10 2,4-Hexadiene, (E,Z)-
C6H10 2,4-Hexadiene, (E,E)-
C6H10 2,4-Hexadiene, (Z,Z)-
C6H10 1,4-Hexadiene, (Z)-
C6H10 1,4-Hexadiene, (E)-
C6H10 1,3-Hexadiene, (Z)-
C6H10 1,3-Hexadiene, (E)-
C6H5CHCH2 Styrene
C8H8 cubane
C8H8 cyclooctatetraene
C(CH3)3NH2 2-Propanamine, 2-methyl-
C(NH2)H2C(CH3)HCH3 1-Propanamine, 2-methyl-
C(NH2)H2CH2CH2CH3 1-Butanamine
NH(C2H5)2 diethylamine
CH3C(NH2)HCH2CH3 2-Butanamine
C8H7N Indole
C5H10O 2-methylbutyraldehyde
C5H10O 3-Pentanone
C5H10O Cyclopentanol
C5H10O 2-Pentanone
C5H10O Pentanal
C5H10O 2H-Pyran, tetrahydro-
C5H10O 2-Butanone, 3-methyl-
C5H10O Oxetane, 3,3-dimethyl-
C4H10O2 1,3-Butanediol
C4H10O2 1,4-Butanediol
C4H10O2 Ethane, 1,2-dimethoxy-
C4H10O2 1,1-Dimethoxyethane
C6H5OCH3 Anisole
C5H10S 2H-Thiopyran, tetrahydro-
C5H10S Cyclopentanethiol
C5H10S Thiophene, tetrahydro-2-methyl-
C5H10S Thiophene, tetrahydro-3-methyl-
C5H10S 3-Ethylthio-1-propene
C4H10OS Diethyl sulfoxide
C4H10S2 1,4-Butanedithiol
C5H12 Butane, 2-methyl-
C5H12 Pentane
C5H12 Propane, 2,2-dimethyl-
C9H8 Indene
C9H8 spiro[4.4]nona-1,3,6,8-tetraene
   NC4H12+ tetramethyl ammonium cation
C5H11N Piperidine
C5H11N Cyclopentanamine
C4H11NO Diethylhydroxylamine
C6H10O cyclohexanone
C5H9NO2 Proline
CH3COC6H5 acetophenone
Si(CH3)4 tetramethylsilane
C5H11Cl Pentane, 1-chloro-
C6H12 Cyclopentane, methyl-
C6H12 Cyclohexane
C6H12 2,3-dimethylbut-1-ene
C6H12 2,3-dimethyl-but-2-ene
C6H12 hex-1-ene
C6H12 (E)-3-methylpent-2-ene
C6H12 3-methylenepentane
C6H12 (Z)-3-methylpent-2-ene
C6H12 cis-1,3-dimethylcyclobutane
C6H12 (1r,3r)-1,3-dimethylcyclobutane
C6H12 (E)-2-Hexene
C6H12 Ethylcyclobutane
C6H12 (Z)-hex-3-ene
C6H12 (Z)-hex-2-ene
C6H12 (E)-hex-3-ene
C6H12 cis-1,2-dimethylcyclobutane
C6H12 (1R,2R)-1,2-dimethylcyclobutane
C4H6(CH3)2 dimethylcyclobutane
C6H5CH2CH3 Ethylbenzene
CH3C6H4CH3 paraxylene
CH3C6H4CH3 meta-xylene
C10H8 naphthalene
C10H8 Azulene
C4H12N2 2-Methyl-1,2-propanediamine
C4H12N2 1,2-Butanediamine
C5H12O 1-Pentanol
C5H12O 1-Butanol, 3-methyl-
C5H12O 1-Butanol, 2-methyl-
C5H12O 3-Pentanol
C5H12O 2-Butanol, 3-methyl-
C5H12O Butane, 1-methoxy-
C5H12O Propane, 1-ethoxy-
C5H12O Propane, 2-methoxy-2-methyl-
C5H12O 2-Pentanol
C5H12S 1-Pentanethiol
C5H12S 1-Butanethiol, 3-methyl-
C5H12S Butane, 1-(methylthio)-
C5H12S 1-Propanethiol, 2,2-dimethyl-
C5H12S 2-Butanethiol, 2-methyl-
C5H12S 1-Butanethiol, 2-methyl-
C5H12S 2-Butanethiol, 3-methyl-
C5H12S Ethyl propyl sulfide
C5H12S Propane, 2-(ethylthio)-
C5H12S Propane, 2-methyl-2-(methylthio)-
C7H12 Norbornane
C6H14 Butane, 2,2-dimethyl-
C6H14 Butane, 2,3-dimethyl-
C6H14 Pentane, 3-methyl-
C6H14 Pentane, 2-methyl-
C6H14 Hexane
C12H8 Acenaphthylene
C12H8 biphenylene
C6H13N cyclohexanamine
C6H13N 2-Methylpiperidine
C6H12N2 Triethylenediamine
C6H12O2 Hexanoic acid
C6H12O2 Methyl pivalate
C7H14 cycloheptane
C9H12 n-propyl benzene
C3H7OC3H7 di-n-propyl ether
Fe(C5H5)2 ferrocene
C8H14 Bicyclo[2.2.2]octane
C12H10 biphenyl
C12H10 Heptalene
C6H15N triethylamine
C7H16 heptane
C7H16 3-methylhexane
C7H16 2-methylhexane
C8H16 cyclooctane
C14H10 Phenanthrene
C14H10 Anthracene
C12H10N2 azobenzene
C6H12O6 Inositol
C6H5COC6H5 benzophenone
C8H18 Octane
(CH3)3CC(CH3)3 tetramethylbutane
C10H16 adamantane
C16H10 Pyrene
C14H14 Bibenzyl
C9H20 Nonane
C10H22 Decane
C19H16 Triphenylmethane
C24H12 Coronene