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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II.B.4. (XII.A.4.)

List of experimental bond angles of type aCNN

Bond angles in degrees.
Click on an entry for more experimental geometry data.

Bond type	Species	Name	Angle	Comment
aCNN	C2H3N3	1H-1,2,4-Triazole	102.70	center N has no H
aCNN	C3H4N2	1H-Pyrazole	104.10
aCNN	C2H3N3	1H-1,2,4-Triazole	108.90	center N has H
aC=NN	C2H2N2S	1,3,4-Thiadiazole	112.17
aCNN	C3H4N2	1H-Pyrazole	113.00
aCNN	C2H6N2O2	Dimethylnitroamine	116.20
aC:N:N	C4H4N2	Pyridazine	119.30
Average			110.91	±6.08
Min			102.70
Max			119.30