CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	266.30	1.00	kJ mol^-1	1990BEC/DOG
Hfg(0K)		1.00	kJ mol^-1	1990BEC/DOG
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A₁	2935		Shim
2	A₁	2275		Shim
3	A₁	1395		Shim
4	A₁	890		Shim
5	A₁	582		Shim
6	A₁	167		Shim
7	A₂	1220		Shim
8	A₂	367		Shim
9	B₁	2968		Shim
10	B₁	933		Shim
11	B₁	337		Shim
12	B₂	2275		Shim
13	B₂	1318		Shim
14	B₂	982		Shim
15	B₂	366		Shim

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.459		1	2			1990Ran/Cox:1981	average structure
rCN	1.160		2	6			1990Ran/Cox:1981
rCH	1.109		1	4			1990Ran/Cox:1981
aCCN	178.6		1	2	6
aCCC	112.5		2	1	3		1990Ran/Cox:1981
aHCH	106.94		4	1	5		1990Ran/Cox:1981
aHCC	109.31		2	1	4		1990Ran/Cox:1981	by symmetry

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.8368
C2	0.0000	1.2134	0.0260
C3	0.0000	-1.2134	0.0260
H4	0.8911	0.0000	1.4969
H5	-0.8911	0.0000	1.4969
N6	0.0000	2.1935	-0.5948
N7	0.0000	-2.1935	-0.5948

	C1	C2	C3	H4	H5	N6	N7
C1		1.4593	1.4593	1.1090	1.1090	2.6193	2.6193
C2	1.4593		2.4267	2.1047	2.1047	1.1602	3.4630
C3	1.4593	2.4267		2.1047	2.1047	3.4630	1.1602
H4	1.1090	2.1047	2.1047		1.7823	3.1592	3.1592
H5	1.1090	2.1047	2.1047	1.7823		3.1592	3.1592
N6	2.6193	1.1602	3.4630	3.1592	3.1592		4.3870
N7	2.6193	3.4630	1.1602	3.1592	3.1592	4.3870

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Experimental > One molecule all properties

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N6	178.600	C1	C3	N7	178.600
C2	C1	C3	112.500	C2	C1	H4	109.311
C2	C1	H5	109.311	C3	C1	H4	109.311
C3	C1	H5	109.311	H4	C1	H5	106.940

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A₁	C_2v	True				3.730	NSRDS-NBS10	MW	C_2v	1	2

squib	reference	DOI
1990BEC/DOG	Beckhaus, H.D.; Dogan, B.; Pakusch, J.; Verevkin, S.; Ruechardt, C., Geminal substituent effects. 4. The dependence of the inverse anomeric effect of geminal cyano groups on the structure, Chem. Ber., 1990, 123, 2153-2159.	10.1002/cber.19901231111
1990Ran/Cox:1981	J Randell, AP Cox, I Merke, H Dreizler, "Dicyanomethane: Microwave spectrum, Quadrupole Coupling and Sturcture" J. Chem. Soc. Farad. Trans. 1990, 86(11), 1981-1989	10.1039/FT9908601981
1998Gus/Rui:163	M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215	10.1016/S0022-2860(97)00292-5
NSRDS-NBS10	R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967	10.6028/NBS.NSRDS.10
Shim	Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu	10.6028/NBS.NSRDS.39
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
H-C	2
C-C	2
C#N	2

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Experimental data for C3H2N2 (Malononitrile)

Experimental data for C₃H₂N₂ (Malononitrile)