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
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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/6-31G(2df,p) 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	CHSNH2	thioformamide	-0.021
Most positive difference	CH3SO2NH2	methanesulfonamide	0.453

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
CHSNH2	thioformamide	1.358	-0.021
HCONHCH3	N-methylformamide	1.459	-0.018
HCONHCH3	N-methylformamide	1.366	-0.015
CH3CSNH2	Ethanethioamide	1.356	-0.015
HCNO	fulminic acid	1.168	-0.013
CH3NH2	methyl amine	1.471	-0.012
CH3NH2	methyl amine	1.471	-0.012
HCONHCH3	N-methylformamide	1.459	-0.010
HCONHCH3	N-methylformamide	1.366	-0.010
HNCS	Isothiocyanic acid	1.207	-0.010
C2H3NO	Nitrosoethylene	1.439	-0.009
CH2NOH	formaldoxime	1.276	-0.009
CH(CN)3	tricyanomethane	1.158	-0.008
CH2NH	Methanimine	1.273	-0.008
HCN	Hydrogen cyanide	1.156	-0.007
HCN	Hydrogen cyanide	1.156	-0.007
NH2CONH2	Urea	1.378	-0.007
CN	Cyano radical	1.172	-0.006
CH3CN	Acetonitrile	1.157	-0.005
CH3CHNOH	Acetaldoxime	1.276	-0.005
HNCNH	diiminomethane	1.224	-0.004
BrCN	Cyanogen bromide	1.158	-0.004
C4H5N	Pyrrole	1.370	-0.003
CH3NO	nitrosomethane	1.482	-0.003
C2H2N2O	Furazan	1.303	-0.002
C2N2	Cyanogen	1.154	-0.001
C2H5CN	ethyl cyanide	1.153	-0.001
CH3NO2	Methane, nitro-	1.489	0.000
ZnCN	Zinc monocyanide	1.142	0.017
CH3SO2NH2	methanesulfonamide	1.207	0.453