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
N(CH3)3	Trimethylamine	110.9	111.6	-0.7
C4H5N	Pyrrole	109.8	110.1	-0.3
C4H5N	Pyrrole	109.8	110.1	-0.3
C5H5N	Pyridine	116.7	117.2	-0.5
C5H11N	Piperidine	109.8	112.2	-2.4
C5H11N	Piperidine	109.8	112.2	-2.4
HCONHCH3	N-methylformamide	121.4	124.9	-3.5
HCONHCH3	N-methylformamide	121.4	121.7	-0.3
C4H9N	Pyrrolidine	105.2	105.0	0.2
CH3NHCH3	Dimethylamine	112.2	113.1	-0.9
C2H5N	Aziridine	60.3	60.6	-0.4
C4H4N2	Pyrazine	115.7	115.8	-0.2
C2H6N2O2	Dimethylnitroamine	127.6	120.6	7.0

B3PW91/aug-cc-pVDZ for aCNC

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

Differences greater than 8 are in the 8 bin. Differences less than -4 are in the -4 bin.

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

	Species	Name	Difference (degrees)
Most negative difference	HCONHCH3	N-methylformamide	-3.5
Most positive difference	C2H6N2O2	Dimethylnitroamine	7.0