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
HClO4	perchloric acid	115.0	105.0	10.0
HClO4	perchloric acid	114.6	113.8	0.8
HClO4	perchloric acid	101.5	100.5	1.0
HClO4	perchloric acid	104.2	115.2	-11.0
ClFO3	Perchloryl fluoride	115.3	115.8	-0.5
OClO	Chlorine dioxide	117.4	117.5	-0.1
OClO	Chlorine dioxide	117.4	117.5	-0.1

B97D3/aug-cc-pVTZ for aOClO

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

Differences greater than 12 are in the 12 bin. Differences less than -12 are in the -12 bin.

	10
	8
	6
	4
	2
	0
		-12			-10			-8			-6			-4			-2			0			2			4			6			8			10			12
Angle difference calc. - exp. (degrees)

	Species	Name	Difference (degrees)
Most negative difference	HClO4	perchloric acid	-11.0
Most positive difference	HClO4	perchloric acid	10.0