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 aCC=O

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

Bond type	Species	Name	Angle	Comment
aCC=O	C4H6O2	2,3-Butanedione	120.30
aCC=O	C5H10O	2-Butanone, 3-methyl-	120.80
aCC=O	C2H2O2	Ethanedial	121.20
aCC=O	C5H8O	Methyl cyclopropyl ketone	121.80	!average
aCC=O	CH3COCH3	Acetone	122.00
aCC=O	CH3CONH2	Acetamide	122.90	derived from aCCN and aNC=O
aCC=O	CH3COCH2CH3	2-Butanone	122.90	central carbons
aCC=O	C2H2O4	Oxalic Acid	123.10
aCC=O	CHOCHCHCH3	2-Butenal	123.28	!assumed
aCC=O	CH2ClCHO	chloroacetaldehyde	123.30
aCC=O	CHOCH(CH3)CH3	Propanal, 2-methyl-	123.30
aCC=O	CH3CHO	Acetaldehyde	123.90
aCC=O	CH2CHCHO	Acrolein	123.90
aCC=O	C4H8O2	Ethyl acetate	124.10
aCC=O	HCCCHO	2-propynal	124.20
aCC=O	HOCH2COOH	Hydroxyacetic acid	124.20
aCC=O	ClCOClCO	Oxalyl chloride	124.20
aCC=O	CH2CHCHO	Acrolein	124.30
aCC=O	CH3CH2CHO	Propanal	124.40
aCC=O	C6H12O	hexanal	124.58
aCC=O	C5H4O2	4-Cyclopentene-1,3-dione	124.90
aCC=O	H2NCH2COOH	Glycine	125.00
aCC=O	CH3CH(NH2)COOH	Alanine	125.60
aCC=O	CH3COOH	Acetic acid	126.60
aCC=O	CF3COOH	trifluoroacetic acid	126.80
aCC=O	CH3COF	Acetyl fluoride	128.35
aCC=O	C4H2O3	Maleic Anhydride	129.20
aCC=O	C3H4O	Cyclopropanone	147.70	by symmetry
Average			124.89	±4.91
Min			120.30
Max			147.70