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 N-O bond.

Species	Name	List all bonds	Experimental data
NOH	Hydroxyimidogen	List all bonds	Experimental data
NH2OH	hydroxylamine	List all bonds	Experimental data
NH3O	Ammonia Oxide	List all bonds	Experimental data
NH2OH2+	protonated hydroxylamine	List all bonds	Experimental data
NH3OH+	N-protonated hydroxylamine	List all bonds	Experimental data
HNNO	nitrosoazane	List all bonds	Experimental data
NNOH+	Nitrous Oxide, O-protonated	List all bonds	Experimental data
HNO2	Nitrous acid	List all bonds	Experimental data
HNO2+	nitrous acid cation	List all bonds	Experimental data
CH2NOH	formaldoxime	List all bonds	Experimental data
CNOH3	1,2-oxaziridine	List all bonds	Experimental data
FNO	Nitrosyl fluoride	List all bonds	Experimental data
NO3	Nitrogen trioxide	List all bonds	Experimental data
NO3-	nitrate anion	List all bonds	Experimental data
NO3+	nitrogen trioxide cation	List all bonds	Experimental data
HNO3	Nitric acid	List all bonds	Experimental data
H2NO3+	Nitric Acid, Protonated	List all bonds	Experimental data
CH3ONO	Methyl nitrite	List all bonds	Experimental data
CH3CHNOH	Acetaldoxime	List all bonds	Experimental data
FONO	Nitrosyl hypofluorite	List all bonds	Experimental data
ClNO2	Nitryl chloride	List all bonds	Experimental data
ClONO	chlorine nitrite	List all bonds	Experimental data
BrONO	Bromine nitrite	List all bonds	Experimental data
ONONO	Nitrosyl nitrite	List all bonds	Experimental data
HOONO2	peroxy nitric acid	List all bonds	Experimental data
C3H3NO	Isoxazole	List all bonds	Experimental data
CH3NO3	Methyl nitrate	List all bonds	Experimental data
FNO3	Fluorine nitrate	List all bonds	Experimental data
ClONO2	Chlorine nitrate	List all bonds	Experimental data
BrONO2	Bromine nitrate	List all bonds	Experimental data
C2H2N2O	Furazan	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
C3H7ONO	Propyl nitrite	List all bonds	Experimental data
CH3CH(CH3)ONO	Isopropyl nitrite	List all bonds	Experimental data
C4H11NO	Diethylhydroxylamine	List all bonds	Experimental data
N2O5	Dinitrogen pentoxide	List all bonds	Experimental data
C6H5NO2	Nitrobenzene	List all bonds	Experimental data