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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II.B.4. (XII.A.4.)

List of experimental bond angles of type aCON

Bond angles in degrees.
Click on an entry for more experimental geometry data.

Bond type	Species	Name	Angle	Comment
aCON	C3H3NO	Isoxazole	108.80
aCON	C4H5NO	Isoxazole, 5-methyl-	108.80	!assumed
aCON	C4H5NO	3-Methylisoxazole	108.80	!assumed
aCON	C2H5NO3	Nitric acid, ethyl ester	111.00
aCON	CH3NO3	Methyl nitrate	112.72
aCON	CH3CH(CH3)ONO	Isopropyl nitrite	113.20
aCON	CH3ONO	Methyl nitrite	114.70	cis structure
Average			111.15	±2.44
Min			108.80
Max			114.70