Experimental Data For C 2 H 8 N 2 (Ethylenediamine)

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Experimental data for C2H8N2 (Ethylenediamine) 22 02 02 11 45

Other names
β-Aminoethylamine; 1,2-Diaminoaethan; 1,2-Diamino-ethaan; 1,2-Diaminoethane; 1,2-Diamino-ethano; 1,2-Ethanediamine; 1,2-Ethylenediamine; Aethaldiamin; Aethylenediamin; Diaminoethane; Dimethylenediamine; Ethane-1,2-diamine; Ethyleendiamine; Ethylendiamine; Ethylenediamine; beta-Aminoethylamine; en;

INChI	INChIKey	SMILES	IUPAC name
InChI=1S/C2H8N2/c3-1-2-4/h1-4H2	PIICEJLVQHRZGT-UHFFFAOYSA-N	NCCN	Ethane-1,2-diamine

State	Conformation
1Ag	C2H

Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)

Property	Value	Uncertainty	units	Reference	Comment
Entropy (298.15K)	J K-1 mol-1
Integrated Heat Capacity (0 to 298.15K)	kJ mol-1

Information can also be found for this species in the NIST Chemistry Webbook Vibrational levels (cm-1) vibrations

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm-1)	Harmonic(cm-1)	Reference	(km mol-1)	unc.	Reference	Comment	Description

Calculated vibrational frequencies for C2H8N2 (Ethylenediamine). Gas-phase IR spectra can be found in the NIST Chemistry Webbook here. Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units

A	B	C	reference	comment

Calculated rotational constants for C2H8N2 (Ethylenediamine).

Product of moments of inertia
amu3Å6	0	gm3 cm6

Geometric Data picture of Ethylenediamine

Point Group C2

Internal coordinates distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.545	1	2	1976Hellwege(II/7)
rCN	1.469	1	3	1976Hellwege(II/7)
rCH	1.109	1	11	1976Hellwege(II/7)
aCCN	110.2	1	2	4	1976Hellwege(II/7)
aHCC	119.9	1	2	9	1976Hellwege(II/7)
aHCH	112.7	11	1	12	1976Hellwege(II/7)
dNCCN	64	3	1	2	4	1976Hellwege(II/7)

Cartesians

Atom	x (Å)	y (Å)	z (Å)

Atom - Atom Distances bond lengths

Distances in Å Calculated geometries for C2H8N2 (Ethylenediamine).

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond

Bond Type	Count
H-C	4
H-N	4
C-C	1
C-N	2

Connectivity

Atom 1	Atom 2
C1	C2
C1	N3
C1	H11
C1	H12
C2	N4
C2	H9
C2	H10
N3	H7
N3	H8
N4	H5
N4	H6

Electronic energy levels (cm-1)

Energy (cm-1)	Degeneracy	reference	description
0	1	1Ag

Dipole, Quadrupole and Polarizability Electric dipole moment dipole

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	1Ag	C2h	False	C2h	0	3
1	2	1A	C2	True	1.990	NSRDS-NBS10	DR	C2	1	3

Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam Calculated electric dipole moments for C2H8N2 (Ethylenediamine). Electric quadrupole moment

State	Config	State description	Conf description	Exp. min.	Quadrupole (D Å)			Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	xx	yy	zz	Reference	comment	Point Group	dipole	quadrupole
1	1	1Ag	C2h	False	C2h	0	3
1	2	1A	C2	True	C2	1	3

Calculated electric quadrupole moments for C2H8N2 (Ethylenediamine). References By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to [email protected].

squib	reference	DOI
1976Hellwege(II/7)	Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.
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

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Experimental Data For C 2 H 8 N 2 (Ethylenediamine)

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