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II.A.1. (XV.A.)

Listing of experimental data for C2H6N2O2 ((E)-Azodioxymethane)

Other names
(E)-(CH3NO)2; Diazene, dimethyl-, 1,2-dioxide, (E)-; (E)-1,2-dimethyldiazene 1,2-dioxide;
InChI=1/C2H6N2O2/c1-3(5)4(2)6/h1-2H3/b4-3+ CN(=N(C)=O)=O (E)-1,2-dimethyldiazene 1,2-dioxide
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
Hfg(298.15K) enthalpy of formation 65.90 4.18 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   4.18 kJ mol-1 webbook
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 (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment

Calculated vibrational frequencies for C2H6N2O2 ((E)-Azodioxymethane).
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 C2H6N2O2 ((E)-Azodioxymethane).

Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6

Geometric Data
picture of (E)-Azodioxymethane

Point Group C2h

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

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å

Calculated geometries for C2H6N2O2 ((E)-Azodioxymethane).

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 6
C-N 2
N=N 1
N=O 2

Atom 1 Atom 2
N1 N2
N1 O3
N1 C5
N2 O4
N2 C6
C5 H7
C5 H8
C5 H9
C6 H10
C6 H11
C6 H12

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1Ag

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
8.300   8.630 0.050 webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
For a molecule with C2h symmetry there is no dipole.
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for C2H6N2O2 ((E)-Azodioxymethane).

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