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

MP4/6-311G** for rCN

Histogram of Bond length differences (in Å) vs number of species

Differences greater than 0.080 are in the 0.080 bin. Differences less than -0.040 are in the -0.040 bin.

	16
	14
	12
	10
	8
	6
	4
	2
	0
		-0.040			-0.030			-0.020			-0.010			0.000			0.010			0.020			0.030			0.040			0.050			0.060			0.070			0.080
bond length difference calc. - exp. (Å)

	Species	Name	Difference (Å)
Most negative difference	CN	Cyano radical	-0.031
Most positive difference	HCNO	fulminic acid	0.034

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
CN	Cyano radical	1.172	-0.031
C3H7NO	dimethylformamide	1.391	-0.020
NH2CN	cyanamide	1.347	-0.007
HCONHCH3	N-methylformamide	1.459	-0.006
CHSNH2	thioformamide	1.358	-0.005
CH3NH2	methyl amine	1.471	0.001
C3H7NO	dimethylformamide	1.453	0.002
HCONHCH3	N-methylformamide	1.366	0.003
NH2CONH2	Urea	1.378	0.004
C3H3NO	Oxazole	1.395	0.005
CH3CSNH2	Ethanethioamide	1.356	0.006
CH2N2	diazirine	1.482	0.007
CH2NOH	formaldoxime	1.276	0.011
CH2NH	Methanimine	1.273	0.011
C3H3NO	Oxazole	1.292	0.011
CH3NO2	Methane, nitro-	1.489	0.013
CH2NN	diazomethane	1.300	0.013
CH3CHNOH	Acetaldoxime	1.276	0.014
CH3NO	nitrosomethane	1.482	0.014
HNCNH	diiminomethane	1.224	0.015
HNCNH	diiminomethane	1.224	0.015
HCN	Hydrogen cyanide	1.156	0.016
NH2CN	cyanamide	1.347	0.016
CH3CN	Acetonitrile	1.157	0.017
HNCS	Isothiocyanic acid	1.207	0.017
CH3CH(CH3)CN	Propanenitrile, 2-methyl-	1.159	0.018
NH2CN	cyanamide	1.159	0.018
C(CN)4	tetracyanomethane	1.161	0.018
CN-	cyanide anion	1.177	0.018
CHONH2	formamide	1.350	0.018
NH2CONH2	Urea	1.378	0.019
HCNO	fulminic acid	1.168	0.019
C2H2N2O	Furazan	1.303	0.019
NH2CN	cyanamide	1.159	0.020
NH2CONH2	Urea	1.378	0.022
BrCN	Cyanogen bromide	1.158	0.023
C2N2	Cyanogen	1.154	0.026
CHONH2	formamide	1.350	0.026
HCNO	fulminic acid	1.168	0.034