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 Bonds

18 10 19 16 31

QCISD/daug-cc-pVDZ for rCN

Histogram of Bond length differences (in Å) vs number of species

Differences greater than 0.022 are in the 0.022 bin. Differences less than -0.002 are in the -0.002 bin.

	10
	8
	6
	4
	2
	0
		-0.002			0.000			0.002			0.004			0.006			0.008			0.010			0.012			0.014			0.016			0.018			0.020			0.022
bond length difference calc. - exp. (Å)

	Species	Name	Difference (Å)
Most negative difference	CH3CSNH2	Ethanethioamide	0.002
Most positive difference	C2H5CN	ethyl cyanide	0.019

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
CH3CSNH2	Ethanethioamide	1.356	0.002
HCNO	fulminic acid	1.168	0.002
CH3NH2	methyl amine	1.471	0.004
C2H2N2O	Furazan	1.303	0.008
CN	Cyano radical	1.172	0.013
CH2NH	Methanimine	1.273	0.013
HCN	Hydrogen cyanide	1.156	0.014
CH3CN	Acetonitrile	1.157	0.015
BrCN	Cyanogen bromide	1.158	0.016
HNCNH	diiminomethane	1.224	0.017
C2H5CN	ethyl cyanide	1.153	0.019