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 aCCO

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

Bond type	Species	Name	Angle	Comment
aCCO	C2H4O	Ethylene oxide	59.20	from symmetry
aCCO	C3H6O	Oxetane	91.80
aCCO	C3H6O2	1,3-Dioxolane	101.00
aCCO	C4H8O2	1,3-Dioxolane, 2-methyl-	105.20
aCCO	CH3CH(CH3)ONO	Isopropyl nitrite	107.60	assumed
aCCO	C4H10O	Propane, 2-methoxy-	107.70
aCCO	CH3CH2OH	Ethanol	107.80
aCCO	C2H6O2	1,2-Ethanediol	107.80	!assumed
aCCO	C3H8O2	1,3-Propanediol	108.00	to O with H that hydrogen bonds to other O
aCCO	C3H8O2	Propylene glycol	108.10
aCCO	CH3OC2H5	Ethane, methoxy-	108.15
aCCO	C4H2O3	Maleic Anhydride	108.20
aCCO	C4H8O2	Ethyl acetate	108.20
aCCO	C4H10O	Ethoxy ethane	108.40
aCCO	C4H10O	Methyl propyl ether	108.80
aCCO	C4H8O2	1,3-Dioxane	109.20
aCCO	C2H5NO3	Nitric acid, ethyl ester	109.47	!assumed
aCCO	CH3CH(NH2)COOH	Alanine	110.30
aCCO	CH3COOH	Acetic acid	110.60
aCCO	C4H8O2	1,3-Dioxolane, 2-methyl-	110.90	to methyl
aCCO	CF3COOH	trifluoroacetic acid	111.10
aCCO	HOCH2COOH	Hydroxyacetic acid	111.30
aCCO	H2NCH2COOH	Glycine	111.50
aCCO	C3H6O	2-Propen-1-ol	111.80
aCCO	C4H8O2	Ethyl acetate	111.90	dependent
aCCO	C5H10O	2H-Pyran, tetrahydro-	112.00
aCCO	C3H8O2	1,3-Propanediol	112.00	to O receiving the H bond
aCCO	HOCH2COOH	Hydroxyacetic acid	112.60
aCCO	C4H10O2	Ethane, 1,2-dimethoxy-	113.20
aCCO	C4H10O	Propane, 2-methoxy-	113.70
aCCO	C3H5ClO	Oxirane, (chloromethyl)-	114.00
aCCO	CH3CH2O	Ethoxy radical	114.40
aCCO	C4H5NO	Isoxazole, 5-methyl-	116.00	!assumed
aCCO	CH2CHOH	ethenol	126.20
Average			108.47	±10.10
Min			59.20
Max			126.20