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 O 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
O Oxygen atom O+ Oxygen atom cation O- Oxygen atom anion
OH Hydroxyl radical OH+ hydoxyl cation OH- hydroxide anion
DO Hydroxyl-d
LiO lithium oxide LiO+ lithium oxide cation LiO- lithium oxide anion
BeO beryllium oxide BeO+ Beryllium monoxide cation BeO- Beryllium monoxide anion
BO boron monoxide BO+ boron monoxide cation BO- boron monoxide anion
CO Carbon monoxide CO+ carbon monoxide cation CO- carbon monoxide anion
NO Nitric oxide NO+ nitric oxide cation NO- nitric oxide anion
O2 Oxygen diatomic O2+ diatomic oxygen cation O2- oxygen diatomic anion
FO Oxygen monofluoride FO+ fluorine monoxide cation FO- flourine oxide anion
NaO sodium monoxide NaO+ sodium oxide cation NaO- sodium oxide anion
MgO magnesium oxide MgO+ magnesium oxide cation MgO- magnesium oxide anion
AlO Aluminum monoxide AlO+ aluminum monoxide cation AlO- Aluminum monoxide anion
SiO Silicon monoxide SiO+ silicon monoxide cation SiO- silicon monoxide anion
PO Phosphorus monoxide PO+ phosphorus monoxide cation PO- phosphorus monoxide anion
SO Sulfur monoxide SO+ sulfur monoxide cation SO- sulfur monoxide anion
ClO Monochlorine monoxide ClO+ chlorine monoxide cation ClO- chlorine monoxide anion
KO Potassium monoxide KO+ Potassium monoxide cation
CaO Calcium monoxide
ScO Scandium monoxide
TiO Titanium monoxide
VO Vanadium monoxide
CuO Copper Monoxide
ZnO zinc monoxide
GaO Gallium monoxide
GeO Germanium monoxide GeO+ Germanium monoxide cation
AsO Arsenic monoxide
SeO Selenium monoxide SeO+ selenium monoxide cation SeO- selenium monoxide anion
BrO Bromine monoxide    BrO- Bromine monoxide anion
H2O Water H2O+ water cation H2O- water anion
D2O Deuterium oxide
HDO Water-d1
LiOH lithium hydroxide
BeOH beryllium hydroxide
Li2O dilithium oxide Li2O+ dilithium oxide cation
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
CCO Dicarbon monoxide
BO2 Boron dioxide BO2+ Boron dioxide cation BO2- Boron dioxide anion
NCO isocyanato radical    NCO- cyanate
     CNO- fulminate
CO2 Carbon dioxide CO2+ Carbon dioxide cation CO2- Carbon dioxide anion
N2O Nitrous oxide N2O+ Nitrous oxide cation N2O- Nitrous oxide anion
NO2 Nitrogen dioxide NO2+ Nitrogen dioxide cation NO2- Nitrogen dioxide anion
O3 Ozone O3+ Ozone cation O3- Ozone anion
HOF Hypofluorous acid
FCO Carbonyl fluoride FCO+ Carbonyl fluoride cation
FNO Nitrosyl fluoride
FO2 Dioxygen monofluoride
F2O Difluorine monoxide
NaOH sodium hydroxide
Na2O disodium monoxide
MgOH magnesium hydroxide
SiO2 silicon dioxide
PO2 Phosphorus dioxide PO2+ Phosphorus dioxide cation PO2- Phosphorus dioxide anion
OCS Carbonyl sulfide OCS+ Carbonyl sulfide cation
SO2 Sulfur dioxide SO2+ Sulfur dioxide cation SO2- Sulfur dioxide anion
SSO Disulfur monoxide
FClO chlorosyl fluoride
HOCl hypochlorous acid
DOCl Hypochlorous acid-d
ClCO carbonyl monochloride
ClNO Nitrosyl chloride
OClO Chlorine dioxide OClO+ Chlorine dioxide cation OClO- Chlorine dioxide anion
ClOO chloroperoxy radical ClOO+ chloroperoxy cation
ClOF Chlorine hypofluorite
Cl2O Dichlorine monoxide
CaOH Calcium monohydroxide
TiO2 Titanium dioxide
GeO2 Germanium dioxide
AsO2 Aresenic dioxide
OCSe Carbonyl selenide
SeO2 Selenium dioxide SeO2+ Selenium dioxide cation
HOBr Hypobromous acid HOBr+ Hypobromous acid cation
BrNO Nitrosyl bromide
BrOBr Bromine oxide
   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
B2O2 Diboron dioxide
CO3 Carbon trioxide    CO3-- carbonate
ONNO NO dimer
NO3 Nitrogen trioxide NO3+ nitrogen trioxide cation NO3- nitrate anion
HFCO formyl fluoride HFCO+ formyl fluoride cation
CF2O Carbonic difluoride
FNO2 Nitryl fluoride
FONO Nitrosyl hypofluorite
FOOF Perfluoroperoxide
   SO2H+ protonated sulfur dioxide
SO3 Sulfur trioxide SO3+ Sulfur trioxide cation SO3- Sulfur trioxide anion
F2SO Thionyl Fluoride
COHCl Formyl chloride
HOClO Chlorous acid
COFCl Carbonic chloride fluoride
ClNO2 Nitryl chloride
ClONO chlorine nitrite
     ClO3- chlorate anion
ClO2F Chloryl fluoride
CCl2O Phosgene
ClOOCl Dichlorine dioxide
SOCl2 thionyl chloride
SeO3 selenium trioxide
SeOCl2 selenium oxychloride
BrONO Bromine nitrite
COBr2 Carbonic dibromide
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
C3O2 Carbon suboxide C3O2+ Carbon suboxide cation
BeCO3 Beryllium Carbonate
N2O3 Dinitrogen trioxide
ONONO Nitrosyl nitrite
FNO3 Fluorine nitrate
F3NO Nitrogen trifluoride oxide
Mg(OH)2 Magnesium dihydroxide
MgCO3 Magnesium Carbonate
H3PO Phosphine oxide
H2POH Phosphinous acid
     PO4--- phosphate
F3PO Phosphoryl fluoride
     SO4-- sulfate
SO2F2 Sulfuryl fluoride
HClO3 Chloric Acid
ClONO2 Chlorine nitrate
     ClO4- perchlorate anion
ClFO3 Perchloryl fluoride
ClOF3 Chlorine trifluoride oxide
SO2Cl2 Sulfuryl chloride
Cl3PO Phosphoryl chloride
CaCO3 Calcium Carbonate
BrONO2 Bromine nitrate
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
Li2CO3 Lithium Carbonate
HOONO2 peroxy nitric acid
     C2O4-- oxalate anion
N2O4 Dinitrogen tetroxide
CF3OH trifluoromethanol
CF3OF Trifluoromethylhypofluorite
NaOCH3 Sodium methoxide
Na2CO3 Sodium Carbonate
H2SO3 Sulfurous acid
     HSO4- bisulfate anion
HSO3F Fluorosulfonic acid
MgSO4 Magnesium Sulfate
CH3OCl methyl hypochlorite
HClO4 perchloric acid
ClCOClCO Oxalyl chloride
SOF4 Sulfur tetrafluoride oxide
   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
N2O5 Dinitrogen pentoxide
CH3COF Acetyl fluoride
CF3CHO trifluoroacetaldehyde
     CF3COO- trifluoro acetate anion
CF3COF trifluoroacetyl fluoride
H2SO4 Sulfuric acid
CH3COCl Acetyl Chloride
CH2ClCHO chloroacetaldehyde
CHCl2CHO dichloroacetaldehyde
CF3COCl trifluoroacetyl chloride
CCl3CHO trichloroacetaldehyde
H2SeO4 Selenic acid
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
CF3COOH trifluoroacetic acid
H3PO4 Phosphoric Acid
CH2ClCH2OH 2-Chloroethanol
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
   CH2ClCH2OH2+ 2-chloroethanol, protonated
C4H3ClO Furan, 2-chloro
C4H3ClO Furan,3-chloro
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
CH3SOCH3 Dimethyl sulfoxide
C3H4O2S 2H-Thiete-1,1-dioxide
C3H5ClO Oxirane, (chloromethyl)-
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
C2H6O2S Dimethyl sulfone
C3H5ClO2 Carbonochloridic acid, ethyl ester
Fe(CO)5 Iron pentacarbonyl
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
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
C2H6O3S Sulfurous acid, dimethyl ester
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
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
C4H8OS s-Ethyl thioacetate
C3H8O2S (Methylsulphonyl)ethane
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
C4H9ClO 1-Chloro-2-ethoxyethane
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
C4H10OS Diethyl sulfoxide
C4H11NO Diethylhydroxylamine
C6H10O cyclohexanone
C5H9NO2 Proline
CH3COC6H5 acetophenone
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
C6H12O2 Hexanoic acid
C6H12O2 Methyl pivalate
C3H7OC3H7 di-n-propyl ether
C6H12O6 Inositol
C6H5COC6H5 benzophenone