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
CHF2Cl	difluorochloromethane	110.1	109.1	1.0
CFCl3	Trichloromonofluoromethane	108.4	108.4	-0.0
CF2Cl2	difluorodichloromethane	109.5	109.2	0.3
CF2Cl2	difluorodichloromethane	109.5	109.2	0.3
CF3Cl	Methane, chlorotrifluoro-	110.3	110.1	0.2
CF3Cl	Methane, chlorotrifluoro-	110.3	110.1	0.2
CH2FCl	fluorochloromethane	110.1	110.0	0.1
CHFClBr	fluorochlorobromomethane	109.9	109.4	0.6
CHFClBr	fluorochlorobromomethane	109.9	109.4	0.6
CFCl	chlorofluoromethylene	107.6	105.9	1.7

MP2/3-21G* for aFCCl

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

Differences greater than 2.2 are in the 2.2 bin. Differences less than -0.2 are in the -0.2 bin.

	10
	8
	6
	4
	2
	0
		-0.2			0			0.2			0.4			0.6			0.8			1			1.2			1.4			1.6			1.8			2			2.2
Angle difference calc. - exp. (degrees)

	Species	Name	Difference (degrees)
Most negative difference	CFCl3	Trichloromonofluoromethane	-0.0
Most positive difference	CFCl	chlorofluoromethylene	1.7