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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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
CCl4	Carbon tetrachloride	109.5	109.5	-0.0
CCl4	Carbon tetrachloride	109.5	109.5	-0.0
CHCl3	Chloroform	110.9	111.2	-0.3
CHCl3	Chloroform	110.9	110.0	0.9
CHCl3	Chloroform	110.9	111.2	-0.3
CH3CCl3	Ethane, 1,1,1-trichloro-	110.4	109.2	1.2
CH3CCl3	Ethane, 1,1,1-trichloro-	110.4	109.2	1.2
CH3CCl3	Ethane, 1,1,1-trichloro-	110.4	109.2	1.2
CH2Cl2	Methylene chloride	112.2	113.0	-0.8
CH2Cl2	Methylene chloride	112.2	113.0	-0.8
CH2Cl2	Methylene chloride	112.2	113.0	-0.8
CH2Cl2	Methylene chloride	112.2	113.0	-0.8
CH3CHCl2	Ethane, 1,1-dichloro-	112.0	110.7	1.3
CH3CHCl2	Ethane, 1,1-dichloro-	112.0	110.7	1.3
CH3CHCl2	Ethane, 1,1-dichloro-	112.0	110.7	1.3
CH2CCl2	Ethene, 1,1-dichloro-	114.5	114.8	-0.3
CH2CCl2	Ethene, 1,1-dichloro-	114.5	116.5	-2.0
CH2CCl2	Ethene, 1,1-dichloro-	114.5	116.5	-2.0
CCl2O	Phosgene	111.9	112.2	-0.3
CCl2O	Phosgene	111.9	111.6	0.3
CCl2O	Phosgene	111.9	111.6	0.3
CBrCl3	Methane, bromotrichloro-	109.7	110.0	-0.3
CBrCl3	Methane, bromotrichloro-	109.7	109.9	-0.2
CFCl3	Trichloromonofluoromethane	110.5	111.0	-0.5
CFCl3	Trichloromonofluoromethane	110.5	110.6	-0.1
CFCl3	Trichloromonofluoromethane	110.5	110.6	-0.1
CF2Cl2	difluorodichloromethane	112.6	112.4	0.2
CF2Cl2	difluorodichloromethane	112.6	111.5	1.1
CF2Cl2	difluorodichloromethane	112.6	111.5	1.1
CF2Cl2	difluorodichloromethane	112.6	112.4	0.2
CF2CCl2	difluorodichloroethylene	119.0	118.4	0.6
C2Cl4	Tetrachloroethylene	115.7	115.5	0.2
C2Cl4	Tetrachloroethylene	115.7	119.7	-4.0
CH3CCl2CH3	Propane, 2,2-dichloro-	108.3	108.7	-0.4
CH3CCl2CH3	Propane, 2,2-dichloro-	108.3	109.4	-1.1
CH3CCl2CH3	Propane, 2,2-dichloro-	108.3	109.4	-1.1
CH3CCl2CH3	Propane, 2,2-dichloro-	108.3	108.7	-0.4
CCl2	dichloromethylene	109.2	109.9	-0.7
CCl2	dichloromethylene	109.2	110.0	-0.8

MP2/6-31G* for aClCCl

Histogram of angle differences (in degrees) vs number of species

Differences greater than 2 are in the 2 bin. Differences less than -4 are in the -4 bin.

	10
	8
	6
	4
	2
	0
		-4			-3.5			-3			-2.5			-2			-1.5			-1			-0.5			0			0.5			1			1.5			2
Angle difference calc. - exp. (degrees)

	Species	Name	Difference (degrees)
Most negative difference	C2Cl4	Tetrachloroethylene	-4.0
Most positive difference	CH3CHCl2	Ethane, 1,1-dichloro-	1.3