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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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

wB97X-D/SDD for rCN

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

Differences greater than 0.550 are in the 0.550 bin. Differences less than -0.050 are in the -0.050 bin.

	30
	25
	20
	15
	10
	5
	0
		-0.050			0.000			0.050			0.100			0.150			0.200			0.250			0.300			0.350			0.400			0.450			0.500			0.550
bond length difference calc. - exp. (Å)

	Species	Name	Difference (Å)
Most negative difference	HNCS	Isothiocyanic acid	-0.018
Most positive difference	CH3SO2NH2	methanesulfonamide	0.542

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
HNCS	Isothiocyanic acid	1.207	-0.018
CH3NH2	methyl amine	1.471	-0.008
CH3NH2	methyl amine	1.471	-0.008
CHSNH2	thioformamide	1.358	-0.003
HCONHCH3	N-methylformamide	1.459	0.001
CH3CSNH2	Ethanethioamide	1.356	0.002
HCONHCH3	N-methylformamide	1.366	0.003
HCONHCH3	N-methylformamide	1.366	0.004
HCNO	fulminic acid	1.168	0.004
NH2CONH2	Urea	1.378	0.005
HCONHCH3	N-methylformamide	1.459	0.006
C2H3NO	Nitrosoethylene	1.439	0.006
HNCNH	diiminomethane	1.224	0.007
CH3NO2	Methane, nitro-	1.489	0.008
CH3NO	nitrosomethane	1.482	0.013
CH2NOH	formaldoxime	1.276	0.013
CH(CN)3	tricyanomethane	1.158	0.014
C4H5N	Pyrrole	1.370	0.016
CH2NH	Methanimine	1.273	0.016
HCN	Hydrogen cyanide	1.156	0.017
HCN	Hydrogen cyanide	1.156	0.017
ICN	Cyanogen iodide	1.160	0.017
CH3CHNOH	Acetaldoxime	1.276	0.018
CH3CN	Acetonitrile	1.157	0.018
BrCN	Cyanogen bromide	1.158	0.019
CN	Cyano radical	1.172	0.021
C2H2N2O	Furazan	1.303	0.022
C2N2	Cyanogen	1.154	0.022
C2H5CN	ethyl cyanide	1.153	0.022
ZnCN	Zinc monocyanide	1.142	0.041
CH3SO2NH2	methanesulfonamide	1.207	0.542