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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) entropy     J K-1 mol-1  
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity     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
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference

Calculated vibrational frequencies for C2H8N2 (Ethylenediamine).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook here.
Rotational Constants (cm-1) rotational constants
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 moments of inertia
amu3Å6   0gm3 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
Atom 1 Atom 2 Atom 3 Atom 4
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
x y z total 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 quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz 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
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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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