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
CH3CONH2	Acetamide	115.1	114.5	0.6
CH3CSNH2	Ethanethioamide	114.8	114.0	0.8
CH3CH2NH2	Ethylamine	115.0	115.3	-0.3
C2H5CN	ethyl cyanide	178.8	178.8	-0.0
CH3CHNOH	Acetaldoxime	116.0	120.4	-4.4
CH3CHNOH	Acetaldoxime	116.0	127.7	-11.7
C4H5N	Pyrrole	107.7	107.7	-0.0
C2H2N2O	Furazan	108.9	108.2	0.7
C3H3NO	Oxazole	109.1	109.1	-0.0
CH(CN)3	tricyanomethane	177.0	178.8	-1.8
C2N2	Cyanogen	180.0	180.0	0.0
C2H3NO	Nitrosoethylene	117.1	116.9	0.2

M06-2X/cc-pVTZ for aCCN

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	CH3CHNOH	Acetaldoxime	-11.7
Most positive difference	CH3CSNH2	Ethanethioamide	0.8