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

---

NIST policy on privacy, security, and accessibility.

---

© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

IV.D.4. (XII.A.2.)

Compare Bonds

18 10 19 16 31

MP3=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.

	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	CN	Cyano radical	-0.030
Most positive difference	CH3SO2NH2	methanesulfonamide	0.486

Bond lengths
Click on entry for experimental details.

Species	Name	Experimental (Å)	Difference (Å)
CN	Cyano radical	1.172	-0.030
HCONHCH3	N-methylformamide	1.459	-0.012
CHSNH2	thioformamide	1.358	-0.012
HCONHCH3	N-methylformamide	1.366	-0.009
NH2CN	cyanamide	1.347	-0.007
CH3CSNH2	Ethanethioamide	1.356	-0.005
CH3NH2	methyl amine	1.471	-0.004
HCONHCH3	N-methylformamide	1.459	-0.004
HCNO	fulminic acid	1.168	-0.003
HCNO	fulminic acid	1.168	-0.003
HCONHCH3	N-methylformamide	1.366	-0.003
NH2CONH2	Urea	1.378	-0.002
C(CN)4	tetracyanomethane	1.161	-0.002
CH3NO2	Methane, nitro-	1.489	0.000
C3H3NO	Oxazole	1.395	0.001
CH(CN)3	tricyanomethane	1.158	0.002
CH3NO	nitrosomethane	1.482	0.003
CH3CH(CH3)CN	Propanenitrile, 2-methyl-	1.159	0.004
CH2NOH	formaldoxime	1.276	0.004
HNCS	Isothiocyanic acid	1.207	0.004
CH2NH	Methanimine	1.273	0.005
HCN	Hydrogen cyanide	1.156	0.005
CH3CN	Acetonitrile	1.157	0.005
C3H3NO	Oxazole	1.292	0.005
BrCN	Cyanogen bromide	1.158	0.006
C4H5N	Pyrrole	1.370	0.006
CH3CHNOH	Acetaldoxime	1.276	0.007
C2H2N2O	Furazan	1.303	0.007
NH2CN	cyanamide	1.159	0.008
CN-	cyanide anion	1.177	0.009
C2N2	Cyanogen	1.154	0.010
HNCNH	diiminomethane	1.224	0.010
NH2CONH2	Urea	1.378	0.013
ZnCN	Zinc monocyanide	1.142	0.017
NH2CONH2	Urea	1.378	0.018
CH3SO2NH2	methanesulfonamide	1.207	0.486