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
C3H7NO	dimethylformamide	120.8	120.2	0.6
C3H7NO	dimethylformamide	120.8	120.2	0.6
C3H7NO	dimethylformamide	122.3	122.0	0.3
C3H7NO	dimethylformamide	122.3	122.0	0.3
C3H7NO	dimethylformamide	113.9	117.9	-4.0
C3H7NO	dimethylformamide	113.9	117.9	-4.0
C4H5N	Pyrrole	109.8	109.7	0.1
HCONHCH3	N-methylformamide	121.4	124.8	-3.4
HCONHCH3	N-methylformamide	121.4	121.9	-0.5
C4H9N	Pyrrolidine	105.2	104.0	1.2
CH3NHCH3	Dimethylamine	112.2	111.8	0.4
C2H5N	Aziridine	60.3	60.4	-0.2
C3H3NO	Oxazole	103.9	103.5	0.4
C4H4N2	Pyrazine	115.7	115.4	0.3
NH2CN	cyanamide	178.2	177.2	1.0
NH2CN	cyanamide	178.2	180.0	-1.8

QCISD/6-31G** for aCNC

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

Differences greater than 2 are in the 2 bin. Differences less than -4 are in the -4 bin.

	10
	8
	6
	4
	2
	0
		-4			-3.5			-3			-2.5			-2			-1.5			-1			-0.5			0			0.5			1			1.5			2
Angle difference calc. - exp. (degrees)

	Species	Name	Difference (degrees)
Most negative difference	C3H7NO	dimethylformamide	-4.0
Most positive difference	C4H9N	Pyrrolidine	1.2