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

Listing of experimental data for HCONH2CN2H4 (formamide aminomethanimine dimer)

INChI SMILES IUPAC name
InChI=1/C2H7N3O/c1-3-7-5-2-6-8-4-1/h1-5H/b3-1- NC=N.NC=O
State Conformation
1A C1
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
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 HCONH2CN2H4 (formamide aminomethanimine dimer).
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 HCONH2CN2H4 (formamide aminomethanimine dimer).

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

Geometric Data
picture of formamide aminomethanimine dimer

Point Group Cs

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

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for HCONH2CN2H4 (formamide aminomethanimine dimer).

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 2
H-N 5
H.O 1
H.N 1
C-N 2
C=N 1
C=O 1

Connectivity
Atom 1 Atom 2
H1 N2
H1 N3
N2 C4
N2 H9
N3 C6
N3 H11
C4 O5
C4 H10
O5 H8
C6 N7
C6 H12
N7 H8
N7 H13

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for HCONH2CN2H4 (formamide aminomethanimine dimer).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for HCONH2CN2H4 (formamide aminomethanimine dimer).

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