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
C3H4N2	1H-Pyrazole	104.1	113.6	-9.5
C3H4N2	1H-Pyrazole	113.0	113.6	-0.6
C4H4N2	Pyridazine	119.3	119.4	-0.1
C2H6N2O2	Dimethylnitroamine	116.2	115.8	0.4

B3PW91/cc-pVDZ for aCNN

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

Differences greater than 2 are in the 2 bin. Differences less than -10 are in the -10 bin.

	10
	8
	6
	4
	2
	0
		-10			-9			-8			-7			-6			-5			-4			-3			-2			-1			0			1			2
Angle difference calc. - exp. (degrees)

	Species	Name	Difference (degrees)
Most negative difference	C3H4N2	1H-Pyrazole	-9.5
Most positive difference	C2H6N2O2	Dimethylnitroamine	0.4