National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

I.B.1.d.2.

Bonds types in CCCBDB

All species with H-O bond.

Species	Name	List all bonds	Experimental data
OH	Hydroxyl radical	List all bonds	Experimental data
OH-	hydroxide anion	List all bonds	Experimental data
OH+	hydoxyl cation	List all bonds	Experimental data
H2O	Water	List all bonds	Experimental data
H2O-	water anion	List all bonds	Experimental data
H2O+	water cation	List all bonds	Experimental data
HDO	Water-d1	List all bonds	Experimental data
H3O+	hydronium cation	List all bonds	Experimental data
LiOH	lithium hydroxide	List all bonds	Experimental data
NaOH	sodium hydroxide	List all bonds	Experimental data
KOH	Potassium hydroxide	List all bonds	Experimental data
BeOH	beryllium monohydroxide	List all bonds	Experimental data
MgOH	magnesium hydroxide	List all bonds	Experimental data
CaOH	Calcium monohydroxide	List all bonds	Experimental data
COH	Hydroxymethylidyne	List all bonds	Experimental data
COH+	Carbon Monoxide, protonated	List all bonds	Experimental data
NOH	Hydroxyimidogen	List all bonds	Experimental data
NOH+	O-protonated nitric oxide	List all bonds	Experimental data
HO2	Hydroperoxy radical	List all bonds	Experimental data
HO2-	Hydroperoxy anion	List all bonds	Experimental data
HO2+	Hydroperoxy cation	List all bonds	Experimental data
SOH	Sulfur Hydroxide	List all bonds	Experimental data
SOH+	Sulfur Monoxide, protonated	List all bonds	Experimental data
HOCH	hydroxycarbene	List all bonds	Experimental data
H2O2	Hydrogen peroxide	List all bonds	Experimental data
H2O2+	Hydrogen peroxide cation	List all bonds	Experimental data
H2OO	water oxide	List all bonds	Experimental data
HOSH	hydrogen thioperoxide	List all bonds	Experimental data
CH2OH	Hydroxymethyl radical	List all bonds	Experimental data
CH2OH+	hydroxymethyl cation	List all bonds	Experimental data
NH2OH	hydroxylamine	List all bonds	Experimental data
H2POH	Phosphinous acid	List all bonds	Experimental data
H3O2+	hydrogen peroxide, protonated	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
SiH3OH	silanol	List all bonds	Experimental data
NH2OH2+	protonated hydroxylamine	List all bonds	Experimental data
NH3OH+	N-protonated hydroxylamine	List all bonds	Experimental data
H2OH2O	water dimer	List all bonds	Experimental data
CH3OH2+	Methanol, protonated	List all bonds	Experimental data
H2ONH3	Water Ammonia Dimer	List all bonds	Experimental data
H5O2+	Dihydroxonium ion	List all bonds	Experimental data
HOF	Hypofluorous acid	List all bonds	Experimental data
HOCl	hypochlorous acid	List all bonds	Experimental data
HOCl+	hypochlorous acid cation	List all bonds	Experimental data
HOBr	Hypobromous acid	List all bonds	Experimental data
HOBr+	Hypobromous acid cation	List all bonds	Experimental data
HOI	Hypoiodous acid	List all bonds	Experimental data
HOCN	cyanic acid	List all bonds	Experimental data
NNOH+	Nitrous Oxide, O-protonated	List all bonds	Experimental data
HOCO	Hydrocarboxyl radical	List all bonds	Experimental data
HOCO+	Hydrocarboxyl cation	List all bonds	Experimental data
HNO2	Nitrous acid	List all bonds	Experimental data
HNO2+	nitrous acid cation	List all bonds	Experimental data
O3H+	protonated ozone	List all bonds	Experimental data
SO2H+	protonated sulfur dioxide	List all bonds	Experimental data
HCCOH	ethynol	List all bonds	Experimental data
Be(OH)2	Beryllium hydroxide	List all bonds	Experimental data
Mg(OH)2	Magnesium dihydroxide	List all bonds	Experimental data
HCOOH	Formic acid	List all bonds	Experimental data
H2O3	Hydrogen trioxide	List all bonds	Experimental data
CH2BOH	hydroxy(methylene)borane	List all bonds	Experimental data
CH2COH+	ketene, protonated	List all bonds	Experimental data
CH2NOH	formaldoxime	List all bonds	Experimental data
HOCHNH	hydroxymethylimine	List all bonds	Experimental data
CH2OOH	CH2OOH radical	List all bonds	Experimental data
CH2CHOH	ethenol	List all bonds	Experimental data
H2CONH2+	protonated formamide	List all bonds	Experimental data
NH2CHOH+	Formamide, O-protonated	List all bonds	Experimental data
CH2(OH)2	methanediol	List all bonds	Experimental data
CH3OOH	Methyl peroxide	List all bonds	Experimental data
H2OH2CO	water formaldehyde dimer	List all bonds	Experimental data
CH2CH2OH	2-hydroxy ethyl radical	List all bonds	Experimental data
CH3CHOH	1-hydroxy-ethyl radical	List all bonds	Experimental data
CH3CHOH+	acetaldehyde, protonated	List all bonds	Experimental data
NH2CH2OH	aminomethanol	List all bonds	Experimental data
CH3CH2OH	Ethanol	List all bonds	Experimental data
CH3OHH2O	methanol water dimer	List all bonds	Experimental data
H2OCH3OH	water methanol dimer	List all bonds	Experimental data
HOClO	Chlorous acid	List all bonds	Experimental data
CH2FOH	fluoromethanol	List all bonds	Experimental data
HCO3-	bicarbonate anion	List all bonds	Experimental data
HNO3	Nitric acid	List all bonds	Experimental data
HSO3	Hydroxysulfonyl radical	List all bonds	Experimental data
H2CO3	Carbonic acid	List all bonds	Experimental data
H2NO3+	Nitric Acid, Protonated	List all bonds	Experimental data
H2SO3	Sulfurous acid	List all bonds	Experimental data
HOCH2CN	cyanomethanol	List all bonds	Experimental data
NH2COOH	Carbamic acid	List all bonds	Experimental data
H3BO3	Boric acid	List all bonds	Experimental data
H3AlO3	Aluminum hydroxide	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
CH3COOH	Acetic acid	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
CH3CHNOH	Acetaldoxime	List all bonds	Experimental data
H2NCOHNH2+	urea, protonated	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
C2H6O2	1,2-Ethanediol	List all bonds	Experimental data
CH3COHCH3+	acetone, protonated	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
H2OCH3OCH3	water dimethylether dimer	List all bonds	Experimental data
HClO3	Chloric Acid	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
HOONO2	peroxy nitric acid	List all bonds	Experimental data
HSO4-	bisulfate anion	List all bonds	Experimental data
C3H2O2	Propiolic acid	List all bonds	Experimental data
CHOCOOH	oxo acetic acid	List all bonds	Experimental data
H2SO4	Sulfuric acid	List all bonds	Experimental data
H2SeO4	Selenic acid	List all bonds	Experimental data
H3PO4	Phosphoric Acid	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
HOCH2COOH	Hydroxyacetic acid	List all bonds	Experimental data
H2NCH2COOH	Glycine	List all bonds	Experimental data
CH3CH2COOH	Propanoic Acid	List all bonds	Experimental data
C4H8O	Cyclobutanol	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
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+	1-Butanol cation	List all bonds	Experimental data
HClO4	perchloric acid	List all bonds	Experimental data
HSO3F	Fluorosulfonic acid	List all bonds	Experimental data
CF3OH	trifluoromethanol	List all bonds	Experimental data
C2H2O4	Oxalic Acid	List all bonds	Experimental data
C2H3NO3	Oxamic acid	List all bonds	Experimental data
C2H4O4	Formic acid dimer	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
CH3CH(NH2)COOH	Alanine	List all bonds	Experimental data
CH3NHCH2COOH	Sarcosine	List all bonds	Experimental data
NH2CH2CH2COOH	β–alanine	List all bonds	Experimental data
C3H8O3	1,2,3-Propanetriol	List all bonds	Experimental data
C5H10O	Cyclopentanol	List all bonds	Experimental data
C4H10O2	1,3-Butanediol	List all bonds	Experimental data
C4H10O2	1,4-Butanediol	List all bonds	Experimental data
C4H11NO	Diethylhydroxylamine	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
CF3COOH	trifluoroacetic acid	List all bonds	Experimental data
C4H8O2	Butanoic acid	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
C5H9NO2	Proline	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