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

mPW1PW91/STO-3G for rCN

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

Differences greater than 1.100 are in the 1.100 bin. Differences less than -0.100 are in the -0.100 bin.

	50
	40
	30
	20
	10
	0
		-0.100			0.000			0.100			0.200			0.300			0.400			0.500			0.600			0.700			0.800			0.900			1.000			1.100
bond length difference calc. - exp. (Å)

	Species	Name	Difference (Å)
Most negative difference	HCONHCH3	N-methylformamide	0.011
Most positive difference	C2H4O3	trioxolane124	0.937

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
HCONHCH3	N-methylformamide	1.459	0.011
NH2CN	cyanamide	1.347	0.013
CH2NN	diazomethane	1.300	0.015
HCONHCH3	N-methylformamide	1.459	0.019
CN-	cyanide anion	1.177	0.020
C3H7NO	dimethylformamide	1.453	0.021
C3H7NO	dimethylformamide	1.453	0.022
HCNO	fulminic acid	1.168	0.028
HCNO	fulminic acid	1.168	0.028
C4H5N	Pyrrole	1.370	0.029
CH2NH	Methanimine	1.273	0.030
C3H7NO	dimethylformamide	1.391	0.031
C3H2N2	Malononitrile	1.160	0.031
C3H7NO	dimethylformamide	1.391	0.031
CH3CH(CH3)CN	Propanenitrile, 2-methyl-	1.159	0.032
CH3NC	methyl isocyanide	1.426	0.032
HCN	Hydrogen cyanide	1.156	0.032
HCN	Hydrogen cyanide	1.156	0.032
C3H3NO	Oxazole	1.395	0.033
C(CN)4	tetracyanomethane	1.161	0.033
CH3CN	Acetonitrile	1.157	0.034
CH3NH2	methyl amine	1.471	0.034
CH3NH2	methyl amine	1.471	0.034
ICN	Cyanogen iodide	1.160	0.035
CH(CN)3	tricyanomethane	1.158	0.035
C5H11N	Piperidine	1.472	0.035
C5H11N	Piperidine	1.472	0.036
C6H5CN	phenyl cyanide	1.158	0.037
C2H8N2	Ethylenediamine	1.469	0.037
CN	Cyano radical	1.172	0.037
CN	Cyano radical	1.172	0.037
NH2CN	cyanamide	1.159	0.037
C2H5CN	ethyl cyanide	1.153	0.038
NH2CN	cyanamide	1.159	0.040
HCCCN	Cyanoacetylene	1.161	0.040
CHSNH2	thioformamide	1.358	0.040
CH3NC	methyl isocyanide	1.166	0.040
CH2N2	diazirine	1.482	0.042
CH2NOH	formaldoxime	1.276	0.043
FCN	Cyanogen fluoride	1.159	0.043
HNCNH	diiminomethane	1.224	0.044
BrCN	Cyanogen bromide	1.158	0.045
HCNO	fulminic acid	1.168	0.047
HCNO	fulminic acid	1.168	0.047
CH3CHNOH	Acetaldoxime	1.276	0.047
C2N2	Cyanogen	1.154	0.047
NH2CONH2	Urea	1.378	0.047
HNCS	Isothiocyanic acid	1.207	0.048
HCONHCH3	N-methylformamide	1.366	0.050
HCONHCH3	N-methylformamide	1.366	0.051
C3H3NO	Oxazole	1.292	0.051
NH2CN	cyanamide	1.347	0.053
C6H5NO2	Nitrobenzene	1.486	0.056
C2H2N2O	Furazan	1.303	0.057
CHONH2	formamide	1.350	0.061
CH3CSNH2	Ethanethioamide	1.356	0.065
CH3NO2	Methane, nitro-	1.489	0.078
NH2CONH2	Urea	1.378	0.080
NH2CONH2	Urea	1.378	0.083
CHONH2	formamide	1.350	0.084
ZnCN	Zinc monocyanide	1.142	0.084
C2H3NO	Nitrosoethylene	1.439	0.089
CH3NO	nitrosomethane	1.482	0.095
CH3SO2NH2	methanesulfonamide	1.207	0.741
C2H4O3	trioxolane124	1.303	0.937