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

PBE1PBE/daug-cc-pVDZ for rCN

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

Differences greater than 0.006 are in the 0.006 bin. Differences less than -0.018 are in the -0.018 bin.

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

	Species	Name	Difference (Å)
Most negative difference	C2H3NO	Nitrosoethylene	-0.016
Most positive difference	C2H5CN	ethyl cyanide	0.007

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
C2H3NO	Nitrosoethylene	1.439	-0.016
CH3NH2	methyl amine	1.471	-0.014
CH3CSNH2	Ethanethioamide	1.356	-0.011
HCNO	fulminic acid	1.168	-0.006
CH2NH	Methanimine	1.273	-0.004
CN	Cyano radical	1.172	-0.001
HCN	Hydrogen cyanide	1.156	-0.001
HCN	Hydrogen cyanide	1.156	-0.000
C2H2N2O	Furazan	1.303	0.002
HNCNH	diiminomethane	1.224	0.002
CH3CN	Acetonitrile	1.157	0.002
BrCN	Cyanogen bromide	1.158	0.004
C2H5CN	ethyl cyanide	1.153	0.007