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.

IV.D.4. (XII.A.2.)

Compare Angles

Click on entry for experimental details.

Species	Name	Experimental Angle	Calculated Angle	Difference
CCl4	Carbon tetrachloride	109.5	109.5	-0.0
CHCl3	Chloroform	110.9	111.0	-0.1
CH3CCl3	Ethane, 1,1,1-trichloro-	110.4	109.0	1.4
CH2Cl2	Methylene chloride	112.2	112.5	-0.3
CH2Cl2	Methylene chloride	112.2	112.5	-0.3
CH3CHCl2	Ethane, 1,1-dichloro-	112.0	110.2	1.8
CH2CCl2	Ethene, 1,1-dichloro-	114.5	114.4	0.1
CCl2O	Phosgene	111.9	110.4	1.5
CBrCl3	Methane, bromotrichloro-	109.7	109.6	0.1
CFCl3	Trichloromonofluoromethane	110.5	110.3	0.2
CF2Cl2	difluorodichloromethane	112.6	110.9	1.6
CF2Cl2	difluorodichloromethane	112.6	110.9	1.7
CF2CCl2	difluorodichloroethylene	119.0	118.6	0.4
C2Cl4	Tetrachloroethylene	115.7	115.5	0.2
CH3CCl2CH3	Propane, 2,2-dichloro-	108.3	108.3	-0.0
CH3CCl2CH3	Propane, 2,2-dichloro-	108.3	108.3	-0.0
CCl2	dichloromethylene	109.2	108.6	0.6

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