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/6-31G(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.

	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	-0.020
Most positive difference	CH3SO2NH2	methanesulfonamide	0.461

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
NH2CN	cyanamide	1.347	-0.020
CHSNH2	thioformamide	1.358	-0.018
HCONHCH3	N-methylformamide	1.459	-0.016
C2H3NO	Nitrosoethylene	1.439	-0.014
HCONHCH3	N-methylformamide	1.366	-0.013
CH3CSNH2	Ethanethioamide	1.356	-0.011
CH3NH2	methyl amine	1.471	-0.009
CH3NH2	methyl amine	1.471	-0.009
HCONHCH3	N-methylformamide	1.366	-0.008
HCONHCH3	N-methylformamide	1.459	-0.008
C3H3NO	Oxazole	1.395	-0.007
NH2CONH2	Urea	1.378	-0.006
CH2NOH	formaldoxime	1.276	-0.004
HCNO	fulminic acid	1.168	-0.003
HCNO	fulminic acid	1.168	-0.003
CH2NH	Methanimine	1.273	-0.003
HNCS	Isothiocyanic acid	1.207	-0.003
C(CN)4	tetracyanomethane	1.161	-0.001
HNCNH	diiminomethane	1.224	-0.000
C4H5N	Pyrrole	1.370	-0.000
HCNO	fulminic acid	1.168	0.001
CH3CHNOH	Acetaldoxime	1.276	0.001
CH3NO	nitrosomethane	1.482	0.001
CH(CN)3	tricyanomethane	1.158	0.001
C3H3NO	Oxazole	1.292	0.001
HCN	Hydrogen cyanide	1.156	0.002
HCN	Hydrogen cyanide	1.156	0.002
CH3NO2	Methane, nitro-	1.489	0.002
CH3CH(CH3)CN	Propanenitrile, 2-methyl-	1.159	0.002
CH3CN	Acetonitrile	1.157	0.003
CN-	cyanide anion	1.177	0.005
CN	Cyano radical	1.172	0.006
CN	Cyano radical	1.172	0.006
C2H2N2O	Furazan	1.303	0.006
BrCN	Cyanogen bromide	1.158	0.007
NH2CN	cyanamide	1.159	0.007
C2H5CN	ethyl cyanide	1.153	0.008
CHONH2	formamide	1.350	0.008
CHONH2	formamide	1.350	0.008
C2N2	Cyanogen	1.154	0.010
ZnCN	Zinc monocyanide	1.142	0.026
CH3SO2NH2	methanesulfonamide	1.207	0.461