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 aC=CC

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

Bond type	Species	Name	Angle	Comment
aC=CC	C2H2CO	cyclopropenone	62.55
aC=CC	C6H6	Benzvalene	105.70
aC=CC	C5H4O2	4-Cyclopentene-1,3-dione	110.40
aC=CC	C6H8	Bicyclo[3.1.0]hex-2-ene	111.50
aC=CC	C4H4Se	selenophene	114.60
aC=CC	C3H4O	Methylketene	122.60
aC=CC	CH2CHCHClCH3	1-Butene, 3-chloro-	122.90
aC=CC	C6H10	cyclohexene	123.30
aC=CC	CH2CClCHCH2	1,3-Butadiene, 2-chloro-	123.50
aC=CC	CH2CClCHCH2	1,3-Butadiene, 2-chloro-	125.60
aC=CC	C4F6	perfluorobutadiene	125.80
aC=CC	C3F6	hexafluoropropene	127.80
Average			114.69	±17.90
Min			62.55
Max			127.80