National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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I.B.1.d.2.

Bonds types in CCCBDB

All species with C-O bond.

Species Name List all bonds Experimental data
COH Hydroxymethylidyne List all bonds Experimental data
HOCH hydroxycarbene List all bonds Experimental data
CH2OH Hydroxymethyl radical List all bonds Experimental data
CH2OH+ hydroxymethyl cation List all bonds Experimental data
CH3O Methoxy radical List all bonds Experimental data
CH3O- methoxy anion List all bonds Experimental data
CH3O+ Methoxy cation List all bonds Experimental data
CH3OH Methyl alcohol List all bonds Experimental data
CH3OH- Methyl alcohol anion List all bonds Experimental data
CH3OH+ Methyl alcohol cation List all bonds Experimental data
CH3OH2+ Methanol, protonated List all bonds Experimental data
HOCN cyanic acid List all bonds Experimental data
HCO2- formate anion List all bonds Experimental data
HCOO formate neutral radical List all bonds Experimental data
HOCO Hydrocarboxyl radical List all bonds Experimental data
HOCO+ Hydrocarboxyl cation List all bonds Experimental data
C2H2O Oxirene List all bonds Experimental data
HCCOH ethynol List all bonds Experimental data
CH2O2 Dioxirane List all bonds Experimental data
HCOOH Formic acid List all bonds Experimental data
NaOCH3 Sodium methoxide List all bonds Experimental data
CH3BO Borane, methyloxo- List all bonds Experimental data
CNOH3 1,2-oxaziridine List all bonds Experimental data
HOCHNH hydroxymethylimine List all bonds Experimental data
CH2OOH CH2OOH radical List all bonds Experimental data
CH3OO methylperoxy radical List all bonds Experimental data
CH3OO- methylperoxy anion List all bonds Experimental data
CH3OO+ methylperoxy cation List all bonds Experimental data
C2H4O Ethylene oxide List all bonds Experimental data
C2H4O+ ethylene oxide cation List all bonds Experimental data
CH2CHOH ethenol List all bonds Experimental data
H2COCH2+ Methyl, (methyleneoxoniumyl)- List all bonds Experimental data
H2CONH2+ protonated formamide List all bonds Experimental data
CH2(OH)2 methanediol List all bonds Experimental data
CH3OOH Methyl peroxide List all bonds Experimental data
C2H4OH+ ethylene oxide, protonated List all bonds Experimental data
CH2CH2OH 2-hydroxy ethyl radical List all bonds Experimental data
CH3CH2O Ethoxy radical List all bonds Experimental data
CH3CHOH 1-hydroxy-ethyl radical List all bonds Experimental data
CH3CHOH+ acetaldehyde, protonated List all bonds Experimental data
CH3OCH2 methoxymethyl radical List all bonds Experimental data
NH2CH2OH aminomethanol List all bonds Experimental data
CH3CH2OH Ethanol List all bonds Experimental data
CH3OCH3 Dimethyl ether List all bonds Experimental data
CH3OHH2O methanol water dimer List all bonds Experimental data
H2OCH3OH water methanol dimer List all bonds Experimental data
CH2FOH fluoromethanol List all bonds Experimental data
CH3OCl methyl hypochlorite List all bonds Experimental data
CO3 Carbon trioxide List all bonds Experimental data
CO3-- carbonate List all bonds Experimental data
HCO3- bicarbonate anion List all bonds Experimental data
H2CO3 Carbonic acid List all bonds Experimental data
HOCH2CN cyanomethanol List all bonds Experimental data
CH3COO- acetate anion List all bonds Experimental data
CH3ONO Methyl nitrite List all bonds Experimental data
NH2COOH Carbamic acid List all bonds Experimental data
H3CO3+ carbonic acid, protonated List all bonds Experimental data
C3H4O 2-Propyn-1-ol List all bonds Experimental data
C3H4O allenol List all bonds Experimental data
C2H4O2 1,3-dioxetane List all bonds Experimental data
CH3COOH Acetic acid List all bonds Experimental data
CH3OCHO methyl formate List all bonds Experimental data
CHOCH2OH hydroxy acetaldehyde List all bonds Experimental data
NH2COOH2+ Carbamic acid, O-protonated List all bonds Experimental data
NH3COOH+ protonated Carbamic acid List all bonds Experimental data
H2OHCOOH Water formic acid dimer 1 List all bonds Experimental data
H2OHCOOH Water formic acid dimer 2 List all bonds Experimental data
HCOOHH2O Formic acid water dimer List all bonds Experimental data
HOCH2OOH hydroxy methyl peroxide List all bonds Experimental data
CH2C(OH)NH2 1-amino vinyl alchohol List all bonds Experimental data
CH3C(OH)=NH Ethaninidic acid 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 List all bonds Experimental data
C3H6O Oxetane List all bonds Experimental data
C3H6O Propylene oxide List all bonds Experimental data
C2H6O2 1,2-Ethanediol List all bonds Experimental data
CH3OOCH3 dimethylperoxide List all bonds 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- List all bonds Experimental data
H2OCH3OCH3 water dimethylether dimer List all bonds Experimental data
CH2FCH2OH 2-fluoroethanol List all bonds Experimental data
CH2ClCH2OH 2-Chloroethanol List all bonds Experimental data
CH2ClCH2OH2+ 2-chloroethanol, protonated List all bonds Experimental data
C3H9O+ trimethyl oxonium cation List all bonds Experimental data
MgCO3 Magnesium Carbonate List all bonds Experimental data
BeCO3 Beryllium Carbonate List all bonds Experimental data
C3H2O2 Propiolic acid List all bonds Experimental data
CHOCOOH oxo acetic acid List all bonds Experimental data
CHOOCHO diformyl ether List all bonds Experimental data
C3H3NO Isoxazole List all bonds Experimental data
C3H3NO Oxazole List all bonds Experimental data
CH3C(O)OO acetyl peroxy radical List all bonds Experimental data
CH3NO3 Methyl nitrate List all bonds Experimental data
C4H4O Furan List all bonds Experimental data
C4H4O+ Furan cation List all bonds Experimental data
C3H4O2 β–Propiolactone List all bonds Experimental data
C3H4O2 2-Propenoic acid List all bonds Experimental data
C3H4O2 propenalol List all bonds Experimental data
HOCHCCHOH allenediol List all bonds Experimental data
C2H4O3 1,2,3-trioxolane List all bonds Experimental data
C2H4O3 trioxolane124 List all bonds Experimental data
HOCH2COOH Hydroxyacetic acid List all bonds Experimental data
CH3OCH2CN Methoxyacetonitrile List all bonds Experimental data
H2NCH2COOH Glycine List all bonds Experimental data
C4H6O Furan, 2,3-dihydro- List all bonds Experimental data
C4H6O Furan, 2,5-dihydro- List all bonds Experimental data
CH2CHOCHCH2 Vinyl ether List all bonds Experimental data
C3H6O2 1,3-Dioxolane List all bonds Experimental data
CH3CH2COOH Propanoic Acid List all bonds Experimental data
CH3COOCH3 methyl acetate List all bonds Experimental data
HCOOC2H5 Ethyl formate 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
C3H8O2 1,3-Propanediol List all bonds Experimental data
C3H8O2 Hydroperoxide, 1-methylethyl List all bonds Experimental data
C3H8O2 Methane, dimethoxy- List all bonds Experimental data
C3H8O2 Propylene glycol 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- List all bonds Experimental data
C4H10O Ethoxy ethane List all bonds Experimental data
C4H10O Methyl propyl ether List all bonds Experimental data
C4H10O Propane, 2-methoxy- List all bonds Experimental data
C4H10O+ 1-Butanol cation List all bonds Experimental data
CF3OH trifluoromethanol List all bonds Experimental data
C3H5ClO Oxirane, (chloromethyl)- List all bonds Experimental data
Na2CO3 Sodium Carbonate List all bonds Experimental data
C2O4-- oxalate anion List all bonds Experimental data
C3H2O3 vinylene carbonate List all bonds Experimental data
C2H2O4 Oxalic Acid List all bonds Experimental data
C2H3NO3 Oxamic acid List all bonds Experimental data
C4H4O2 2(5H)-Furanone List all bonds Experimental data
C4H4O2 2-Oxetanone, 4-methylene- List all bonds Experimental data
C2H4CO3 Ethylene carbonate List all bonds Experimental data
C2H4O4 Formic acid dimer List all bonds Experimental data
C4H5NO 3-Methylisoxazole List all bonds Experimental data
C4H5NO Isoxazole, 5-methyl- List all bonds Experimental data
C2H5NO3 Nitric acid, ethyl ester List all bonds Experimental data
C5H6O 2H-Pyran List all bonds Experimental data
C5H6O 2-methylfuran List all bonds Experimental data
C5H6O 3-Methylfuran List all bonds Experimental data
C4H6O2 γ–Butyrolactone List all bonds Experimental data
C4H6O2 2-Propenoic acid, methyl ester List all bonds Experimental data
C4H6O2 Crotonic Acid List all bonds Experimental data
C4H6OS 2,3-dihydrothiophene-2-ol List all bonds Experimental data
C4H6OS 2,5-dihydrothiophene-3-ol List all bonds Experimental data
C4H6OS 4,5-dihydrothiophene-2-ol List all bonds Experimental data
C4H6OS 4,5-dihydrothiophene-3-ol List all bonds Experimental data
C3H6O3 1,3,5-Trioxane List all bonds Experimental data
C2H6O3S Sulfurous acid, dimethyl ester List all bonds Experimental data
C4H7NO Ethoxyacetonitrile List all bonds Experimental data
C4H7NO Oxazole, 4,5-dihydro-2-methyl- List all bonds Experimental data
C3H7ONO Propyl nitrite List all bonds Experimental data
CH3CH(CH3)ONO Isopropyl nitrite List all bonds Experimental data
CH3CH(NH2)COOH Alanine List all bonds Experimental data
CH3NHCH2COOH Sarcosine List all bonds Experimental data
NH2CH2CH2COOH β–alanine List all bonds Experimental data
NH2COOC2H5 Urethane List all bonds Experimental data
C5H8O 2H-Pyran, 3,4-dihydro- List all bonds Experimental data
C5H8O Furan, 2,3-dihydro-5-methyl- List all bonds Experimental data
C4H8O2 1,3-Dioxane List all bonds Experimental data
C4H8O2 1,3-Dioxolane, 2-methyl- List all bonds Experimental data
C4H8O2 1,4-Dioxane List all bonds Experimental data
C4H8O2 Ethene, 1,1-dimethoxy- List all bonds Experimental data
C4H8O2 Ethyl acetate List all bonds Experimental data
C3H8O3 1,2,3-Propanetriol List all bonds Experimental data
C5H10O 2H-Pyran, tetrahydro- List all bonds Experimental data
C5H10O Cyclopentanol List all bonds Experimental data
C5H10O Oxetane, 3,3-dimethyl- List all bonds Experimental data
C4H10O2 1,1-Dimethoxyethane List all bonds Experimental data
C4H10O2 1,3-Butanediol List all bonds Experimental data
C4H10O2 1,4-Butanediol List all bonds Experimental data
C4H10O2 Ethane, 1,2-dimethoxy- List all bonds Experimental data
C5H12O 1-Butanol, 2-methyl- List all bonds Experimental data
C5H12O 1-Butanol, 3-methyl- List all bonds Experimental data
C5H12O 1-Pentanol List all bonds Experimental data
C5H12O 2-Butanol, 3-methyl- List all bonds Experimental data
C5H12O 2-Pentanol List all bonds Experimental data
C5H12O 3-Pentanol List all bonds Experimental data
C5H12O Butane, 1-methoxy- List all bonds Experimental data
C5H12O Propane, 1-ethoxy- List all bonds Experimental data
C5H12O Propane, 2-methoxy-2-methyl- List all bonds Experimental data
CF3OF Trifluoromethylhypofluorite List all bonds Experimental data
CF3COOH trifluoroacetic acid List all bonds Experimental data
C4H3ClO Furan, 2-chloro List all bonds Experimental data
C4H3ClO Furan,3-chloro List all bonds Experimental data
C3H5ClO2 Carbonochloridic acid, ethyl ester List all bonds Experimental data
C4H9ClO 1-Chloro-2-ethoxyethane List all bonds Experimental data
C4H8O2 Butanoic acid List all bonds Experimental data
C4H2O3 Maleic Anhydride List all bonds Experimental data
C5H4O2 furfural List all bonds Experimental data
C6H5O phenoxy radical List all bonds Experimental data
C5H5NO 2-Pyridinol List all bonds Experimental data
C5H5NO 3-Pyridinol List all bonds Experimental data
C5H5NO 4-Pyridinol List all bonds Experimental data
C6H5OH phenol List all bonds Experimental data
HO2CCHNH2CH2OH Serine List all bonds Experimental data
C6H12O Oxepane List all bonds Experimental data
C3H7OC3H7 di-n-propyl ether List all bonds Experimental data
CF3COO- trifluoro acetate anion List all bonds Experimental data
C6H5OCH3 Anisole List all bonds Experimental data
C5H9NO2 Proline List all bonds Experimental data
C6H12O2 Methyl pivalate List all bonds Experimental data
C6H12O2 Hexanoic acid List all bonds Experimental data
C6H5COOH benzoic acid List all bonds Experimental data
C8H18O 1-Octanol List all bonds Experimental data
C6H12O6 Inositol List all bonds Experimental data