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

B2PLYP=FULL/6-311G** 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.

	45
	40
	35
	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	NH2CN	cyanamide	-0.017
Most positive difference	CH3SO2NH2	methanesulfonamide	0.478

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
NH2CN	cyanamide	1.347	-0.017
CHSNH2	thioformamide	1.358	-0.015
C2H3NO	Nitrosoethylene	1.439	-0.011
HCONHCH3	N-methylformamide	1.459	-0.010
HCONHCH3	N-methylformamide	1.366	-0.010
CH3CSNH2	Ethanethioamide	1.356	-0.009
CH3NH2	methyl amine	1.471	-0.006
CH3NH2	methyl amine	1.471	-0.006
C3H3NO	Oxazole	1.395	-0.005
HCONHCH3	N-methylformamide	1.366	-0.005
HCONHCH3	N-methylformamide	1.459	-0.004
CH2NOH	formaldoxime	1.276	-0.003
NH2CONH2	Urea	1.378	-0.002
CH2NH	Methanimine	1.273	-0.002
C(CN)4	tetracyanomethane	1.161	-0.002
HNCS	Isothiocyanic acid	1.207	-0.001
HCNO	fulminic acid	1.168	0.000
HCNO	fulminic acid	1.168	0.000
HCN	Hydrogen cyanide	1.156	0.001
HCN	Hydrogen cyanide	1.156	0.001
CH(CN)3	tricyanomethane	1.158	0.001
HNCNH	diiminomethane	1.224	0.001
C3H3NO	Oxazole	1.292	0.002
CH3CH(CH3)CN	Propanenitrile, 2-methyl-	1.159	0.002
CH3CHNOH	Acetaldoxime	1.276	0.002
CH3CN	Acetonitrile	1.157	0.002
CH3NO	nitrosomethane	1.482	0.003
CN-	cyanide anion	1.177	0.003
C4H5N	Pyrrole	1.370	0.003
HCNO	fulminic acid	1.168	0.004
CN	Cyano radical	1.172	0.005
CN	Cyano radical	1.172	0.005
NH2CN	cyanamide	1.159	0.006
C2H2N2O	Furazan	1.303	0.006
BrCN	Cyanogen bromide	1.158	0.006
C2H5CN	ethyl cyanide	1.153	0.007
CH3NO2	Methane, nitro-	1.489	0.008
C2N2	Cyanogen	1.154	0.010
CHONH2	formamide	1.350	0.011
CHONH2	formamide	1.350	0.021
ZnCN	Zinc monocyanide	1.142	0.025
CH3SO2NH2	methanesulfonamide	1.207	0.478