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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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

B97D3/6-31G for rCN

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

Differences greater than 1.100 are in the 1.100 bin. Differences less than -0.100 are in the -0.100 bin.

	20
	15
	10
	5
	0
		-0.100			0.000			0.100			0.200			0.300			0.400			0.500			0.600			0.700			0.800			0.900			1.000			1.100
bond length difference calc. - exp. (Å)

	Species	Name	Difference (Å)
Most negative difference	HNCS	Isothiocyanic acid	-0.011
Most positive difference	CH3SO2NH2	methanesulfonamide	0.681

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
HNCS	Isothiocyanic acid	1.207	-0.011
CH3NH2	methyl amine	1.471	-0.005
CHSNH2	thioformamide	1.358	-0.004
CH3CSNH2	Ethanethioamide	1.356	0.003
HNCS	Isothiocyanic acid	1.207	0.003
C2H3NO	Nitrosoethylene	1.439	0.005
HCNO	fulminic acid	1.168	0.013
HNCNH	diiminomethane	1.224	0.014
CH2NH	Methanimine	1.273	0.017
CH(CN)3	tricyanomethane	1.158	0.022
HCN	Hydrogen cyanide	1.156	0.022
HCN	Hydrogen cyanide	1.156	0.022
C4H5N	Pyrrole	1.370	0.023
CH3CN	Acetonitrile	1.157	0.025
CN	Cyano radical	1.172	0.025
CH3NO2	Methane, nitro-	1.489	0.027
C2H2N2O	Furazan	1.303	0.028
BrCN	Cyanogen bromide	1.158	0.028
C2H5CN	ethyl cyanide	1.153	0.029
ZnCN	Zinc monocyanide	1.142	0.048
CH3SO2NH2	methanesulfonamide	1.207	0.681