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
H2NCH2COOH	Glycine	113.0	114.9	-1.9
CH3CH(NH2)COOH	Alanine	110.1	108.8	1.3
CH3CONH2	Acetamide	115.1	114.7	0.4
CH3CONH2	Acetamide	115.1	114.2	0.9
CH3CSNH2	Ethanethioamide	114.8	113.7	1.1
CH3CH2NH2	Ethylamine	115.0	115.5	-0.5
CH3CH2NH2	Ethylamine	115.0	115.8	-0.8
C2H5CN	ethyl cyanide	178.8	179.4	-0.6
C2H8N2	Ethylenediamine	110.2	115.7	-5.5
CH3CHNOH	Acetaldoxime	116.0	119.5	-3.5
CH3CHNOH	Acetaldoxime	116.0	120.1	-4.1
CH3CHNOH	Acetaldoxime	116.0	128.3	-12.3
C3H2N2	Malononitrile	178.6	178.5	0.1
C4H5N	Pyrrole	107.7	107.7	-0.0
C5H11N	Piperidine	110.5	114.0	-3.5
C4H9N	Pyrrolidine	104.6	102.5	2.1
C3H4N2	1H-Pyrazole	112.0	112.2	-0.2
C3H4N2	1H-Pyrazole	106.4	106.2	0.2
C2H2N2O	Furazan	108.9	109.0	-0.1
C3H3NO	Oxazole	109.1	109.4	-0.3
C4H4N2	Pyrazine	122.2	122.3	-0.1
CH(CN)3	tricyanomethane	177.0	178.8	-1.8
C2N2	Cyanogen	180.0	180.0	0.0
C2N2	Cyanogen	180.0	180.0	0.0

QCISD/6-31G* for aCCN

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

Differences greater than 10 are in the 10 bin. Differences less than -14 are in the -14 bin.

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

	Species	Name	Difference (degrees)
Most negative difference	CH3CHNOH	Acetaldoxime	-12.3
Most positive difference	C4H9N	Pyrrolidine	2.1