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
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IX	Feedback
X	Older CCCBDB versions
XII	Geometries
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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

wB97X-D/cc-pVQZ for rCN

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

Differences greater than 0.040 are in the 0.040 bin. Differences less than -0.020 are in the -0.020 bin.

	10
	8
	6
	4
	2
	0
		-0.020			-0.015			-0.010			-0.005			0.000			0.005			0.010			0.015			0.020			0.025			0.030			0.035			0.040
bond length difference calc. - exp. (Å)

	Species	Name	Difference (Å)
Most negative difference	HCNO	fulminic acid	-0.018
Most positive difference	ZnCN	Zinc monocyanide	0.010

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
HCNO	fulminic acid	1.168	-0.018
CH3NH2	methyl amine	1.471	-0.015
CH3NH2	methyl amine	1.471	-0.015
CN	Cyano radical	1.172	-0.014
CH2NOH	formaldoxime	1.276	-0.014
HCN	Hydrogen cyanide	1.156	-0.014
HCN	Hydrogen cyanide	1.156	-0.013
CH2NH	Methanimine	1.273	-0.013
C2H3NO	Nitrosoethylene	1.439	-0.012
CH3CN	Acetonitrile	1.157	-0.012
BrCN	Cyanogen bromide	1.158	-0.010
NH2CONH2	Urea	1.378	-0.010
CH3NO	nitrosomethane	1.482	-0.010
HNCNH	diiminomethane	1.224	-0.009
C2H2N2O	Furazan	1.303	-0.007
C2N2	Cyanogen	1.154	-0.007
C2H5CN	ethyl cyanide	1.153	-0.007
CH3NO2	Methane, nitro-	1.489	-0.001
ZnCN	Zinc monocyanide	1.142	0.010