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Experimental data for C3H4N2 (2H-Imidazole)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-2H,3H2 ACVSHQGHCWUJFU-UHFFFAOYSA-N C1N=CC=N1
State Conformation
1A1 C2V
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 Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference

Calculated vibrational frequencies for C3H4N2 (2H-Imidazole).
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 C3H4N2 (2H-Imidazole).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of 2H-Imidazole

Point Group C2v


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 C3H4N2 (2H-Imidazole).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-C 1
C-N 2
C=N 2
H-C 4

Connectivity
Atom 1 Atom 2
C1 N2
C1 N3
C1 H6
C1 H7
N2 C4
N3 C5
C4 C5
C4 H8
C5 H9
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1
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 1A1 C2v True           C2v 1 2
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 C3H4N2 (2H-Imidazole).
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 1A1 C2v True       C2v 1 2

Calculated electric quadrupole moments for C3H4N2 (2H-Imidazole).

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