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
FCO	Carbonyl fluoride	127.1	127.4	-0.2

B2PLYP=FULL/cc-pVDZ for aFCO

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

Differences greater than 0.02 are in the 0.02 bin. Differences less than -0.22 are in the -0.22 bin.

	10
	8
	6
	4
	2
	0
		-0.22			-0.2			-0.18			-0.16			-0.14			-0.12			-0.1			-0.08			-0.06			-0.04			-0.02			2.77555756156289E-17			0.02
Angle difference calc. - exp. (degrees)

	Species	Name	Difference (degrees)
Most negative difference	FCO	Carbonyl fluoride	-0.2
Most positive difference	FCO	Carbonyl fluoride	-0.2