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

CCSD=FULL/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	HCONHCH3	N-methylformamide	-0.010
Most positive difference	CH3SO2NH2	methanesulfonamide	0.492

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
HCONHCH3	N-methylformamide	1.459	-0.010
CHSNH2	thioformamide	1.358	-0.009
HCONHCH3	N-methylformamide	1.366	-0.005
NH2CN	cyanamide	1.347	-0.005
CH3CSNH2	Ethanethioamide	1.356	-0.003
CH3NH2	methyl amine	1.471	-0.003
HCONHCH3	N-methylformamide	1.459	-0.002
NH2CONH2	Urea	1.378	-0.000
HCONHCH3	N-methylformamide	1.366	-0.000
HCNO	fulminic acid	1.168	0.003
C3H3NO	Oxazole	1.395	0.004
CH3NO2	Methane, nitro-	1.489	0.006
HCNO	fulminic acid	1.168	0.006
C2H2N2O	Furazan	1.303	0.007
CH2NOH	formaldoxime	1.276	0.007
C3H3NO	Oxazole	1.292	0.007
C(CN)4	tetracyanomethane	1.161	0.007
C4H5N	Pyrrole	1.370	0.008
CH2NH	Methanimine	1.273	0.009
HNCS	Isothiocyanic acid	1.207	0.009
CH3NO	nitrosomethane	1.482	0.009
CH(CN)3	tricyanomethane	1.158	0.010
CH3CHNOH	Acetaldoxime	1.276	0.011
CH3CH(CH3)CN	Propanenitrile, 2-methyl-	1.159	0.011
HCN	Hydrogen cyanide	1.156	0.012
CH3CN	Acetonitrile	1.157	0.012
CN	Cyano radical	1.172	0.012
BrCN	Cyanogen bromide	1.158	0.014
HNCNH	diiminomethane	1.224	0.014
CHONH2	formamide	1.350	0.015
NH2CN	cyanamide	1.159	0.015
CN-	cyanide anion	1.177	0.015
NH2CONH2	Urea	1.378	0.016
C2H5CN	ethyl cyanide	1.153	0.017
C2N2	Cyanogen	1.154	0.017
NH2CONH2	Urea	1.378	0.020
CHONH2	formamide	1.350	0.025
ZnCN	Zinc monocyanide	1.142	0.035
CH3SO2NH2	methanesulfonamide	1.207	0.492