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
C4H4N2O2	Uracil	126.7	128.4	-1.7
C3H7NO	dimethylformamide	120.8	120.6	0.2
C3H7NO	dimethylformamide	120.8	120.7	0.1
C3H7NO	dimethylformamide	122.3	121.8	0.5
C3H7NO	dimethylformamide	122.3	121.7	0.6
C3H7NO	dimethylformamide	113.9	117.6	-3.7
C3H7NO	dimethylformamide	113.9	117.6	-3.7
N(CH3)3	Trimethylamine	110.9	111.4	-0.5
C4H5N	Pyrrole	109.8	110.0	-0.2
C5H5N	Pyridine	116.7	116.9	-0.2
C5H11N	Piperidine	109.8	111.9	-2.1
C5H11N	Piperidine	109.8	111.9	-2.1
C4H9N	Pyrrolidine	105.2	104.6	0.6
CH3NHCH3	Dimethylamine	112.2	112.8	-0.6
C2H5N	Aziridine	60.3	60.3	-0.1
C3H3NO	Oxazole	103.9	104.4	-0.5
C4H4N2	Pyrazine	115.7	115.7	-0.1
NH2CN	cyanamide	178.2	177.2	1.0
NH2CN	cyanamide	178.2	180.0	-1.8
C2H6N2O2	Dimethylnitroamine	127.6	118.7	8.9

B97D3/TZVP for aCNC

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

Differences greater than 20 are in the 20 bin. Differences less than -4 are in the -4 bin.

	12
	10
	8
	6
	4
	2
	0
		-4			-2			0			2			4			6			8			10			12			14			16			18			20
Angle difference calc. - exp. (degrees)

	Species	Name	Difference (degrees)
Most negative difference	C3H7NO	dimethylformamide	-3.7
Most positive difference	C2H6N2O2	Dimethylnitroamine	8.9