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/cc-pVDZ 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	-0.012
Most positive difference	CH3SO2NH2	methanesulfonamide	0.505

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
NH2CN	cyanamide	1.347	-0.012
HCONHCH3	N-methylformamide	1.459	-0.012
CHSNH2	thioformamide	1.358	-0.011
C2H3NO	Nitrosoethylene	1.439	-0.007
CH3NH2	methyl amine	1.471	-0.007
CH3NH2	methyl amine	1.471	-0.007
HCONHCH3	N-methylformamide	1.366	-0.007
CH3CSNH2	Ethanethioamide	1.356	-0.004
HCONHCH3	N-methylformamide	1.459	-0.004
C3H3NO	Oxazole	1.395	-0.002
HCONHCH3	N-methylformamide	1.366	-0.002
NH2CONH2	Urea	1.378	-0.000
CH2NH	Methanimine	1.273	0.003
CH2NOH	formaldoxime	1.276	0.003
CH3NO	nitrosomethane	1.482	0.004
C4H5N	Pyrrole	1.370	0.006
CH3NO2	Methane, nitro-	1.489	0.007
C3H3NO	Oxazole	1.292	0.008
C(CN)4	tetracyanomethane	1.161	0.008
CH3CHNOH	Acetaldoxime	1.276	0.009
HCNO	fulminic acid	1.168	0.009
HCNO	fulminic acid	1.168	0.009
HCN	Hydrogen cyanide	1.156	0.010
HNCS	Isothiocyanic acid	1.207	0.010
CH(CN)3	tricyanomethane	1.158	0.010
HNCNH	diiminomethane	1.224	0.011
HCN	Hydrogen cyanide	1.156	0.011
CH3CH(CH3)CN	Propanenitrile, 2-methyl-	1.159	0.011
C2H2N2O	Furazan	1.303	0.012
CH3CN	Acetonitrile	1.157	0.012
CHONH2	formamide	1.350	0.013
CN	Cyano radical	1.172	0.014
CN	Cyano radical	1.172	0.014
CN-	cyanide anion	1.177	0.015
CHONH2	formamide	1.350	0.016
BrCN	Cyanogen bromide	1.158	0.016
NH2CN	cyanamide	1.159	0.016
C2H5CN	ethyl cyanide	1.153	0.017
HCNO	fulminic acid	1.168	0.018
C2N2	Cyanogen	1.154	0.020
ZnCN	Zinc monocyanide	1.142	0.035
CH3SO2NH2	methanesulfonamide	1.207	0.505