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
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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

B3LYPultrafine/6-31G(2df,p) 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	CHSNH2	thioformamide	-0.017
Most positive difference	ZnCN	Zinc monocyanide	0.020

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
CHSNH2	thioformamide	1.358	-0.017
C2H3NO	Nitrosoethylene	1.439	-0.010
CH3CSNH2	Ethanethioamide	1.356	-0.010
HCNO	fulminic acid	1.168	-0.009
CH3NH2	methyl amine	1.471	-0.007
CH2NH	Methanimine	1.273	-0.006
CH(CN)3	tricyanomethane	1.158	-0.005
HNCS	Isothiocyanic acid	1.207	-0.004
HCN	Hydrogen cyanide	1.156	-0.004
HCN	Hydrogen cyanide	1.156	-0.004
CN	Cyano radical	1.172	-0.002
CH3CN	Acetonitrile	1.157	-0.002
HNCNH	diiminomethane	1.224	-0.001
BrCN	Cyanogen bromide	1.158	0.001
C2H2N2O	Furazan	1.303	0.002
C4H5N	Pyrrole	1.370	0.002
C2H5CN	ethyl cyanide	1.153	0.002
CH3NO2	Methane, nitro-	1.489	0.011
ZnCN	Zinc monocyanide	1.142	0.020