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(T)=FULL/cc-pVTZ for rCN

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

Differences greater than 0.030 are in the 0.030 bin. Differences less than -0.030 are in the -0.030 bin.

	14
	12
	10
	8
	6
	4
	2
	0
		-0.030			-0.025			-0.020			-0.015			-0.010			-0.005			-0.000			0.005			0.010			0.015			0.020			0.025			0.030
bond length difference calc. - exp. (Å)

	Species	Name	Difference (Å)
Most negative difference	HNCS	Isothiocyanic acid	-0.028
Most positive difference	C2N2	Cyanogen	0.008

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
HNCS	Isothiocyanic acid	1.207	-0.028
CHSNH2	thioformamide	1.358	-0.017
NH2CN	cyanamide	1.347	-0.017
HCONHCH3	N-methylformamide	1.459	-0.016
HCONHCH3	N-methylformamide	1.366	-0.011
NH2CONH2	Urea	1.378	-0.009
CH3NH2	methyl amine	1.471	-0.008
HCNO	fulminic acid	1.168	-0.004
CH3NO2	Methane, nitro-	1.489	-0.002
CH3NO	nitrosomethane	1.482	-0.002
CH2NOH	formaldoxime	1.276	-0.002
C3H3NO	Oxazole	1.395	-0.001
HNCS	Isothiocyanic acid	1.207	-0.001
C3H3NO	Oxazole	1.292	-0.001
CH(CN)3	tricyanomethane	1.158	-0.000
CH2NH	Methanimine	1.273	0.001
C2H2N2O	Furazan	1.303	0.001
HCNO	fulminic acid	1.168	0.001
CH3CHNOH	Acetaldoxime	1.276	0.001
HCN	Hydrogen cyanide	1.156	0.001
HNCNH	diiminomethane	1.224	0.002
CH3CN	Acetonitrile	1.157	0.002
CN-	cyanide anion	1.177	0.003
CN	Cyano radical	1.172	0.003
BrCN	Cyanogen bromide	1.158	0.005
NH2CN	cyanamide	1.159	0.005
C2H5CN	ethyl cyanide	1.153	0.007
C2N2	Cyanogen	1.154	0.008