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/CEP-121G* 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	-0.024
Most positive difference	CH3SO2NH2	methanesulfonamide	0.492

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
HNCS	Isothiocyanic acid	1.207	-0.024
CHSNH2	thioformamide	1.358	-0.008
HCNO	fulminic acid	1.168	-0.005
CH(CN)3	tricyanomethane	1.158	-0.003
HCONHCH3	N-methylformamide	1.366	-0.002
CH3CSNH2	Ethanethioamide	1.356	-0.002
HCN	Hydrogen cyanide	1.156	-0.001
HCN	Hydrogen cyanide	1.156	-0.001
CH2NOH	formaldoxime	1.276	-0.001
CN	Cyano radical	1.172	-0.000
HCONHCH3	N-methylformamide	1.459	-0.000
C2H3NO	Nitrosoethylene	1.439	0.001
HNCS	Isothiocyanic acid	1.207	0.001
CH2NH	Methanimine	1.273	0.001
CH3CN	Acetonitrile	1.157	0.001
HCONHCH3	N-methylformamide	1.366	0.002
CH3NH2	methyl amine	1.471	0.002
CH3NH2	methyl amine	1.471	0.003
CH3CHNOH	Acetaldoxime	1.276	0.004
CH3NO	nitrosomethane	1.482	0.005
C2H2N2O	Furazan	1.303	0.005
C2N2	Cyanogen	1.154	0.005
C2H5CN	ethyl cyanide	1.153	0.006
NH2CONH2	Urea	1.378	0.006
HCONHCH3	N-methylformamide	1.459	0.006
HNCNH	diiminomethane	1.224	0.006
C4H5N	Pyrrole	1.370	0.010
CH3NO2	Methane, nitro-	1.489	0.014
CH3SO2NH2	methanesulfonamide	1.207	0.492