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Experimental data for C3H3N2 (imidazolyl radical)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/C3H3N2/c1-2-5-3-4-1/h1-3H AODALHUPEBREOC-UHFFFAOYSA-N [CH]1N=CC=N1
State Conformation
2B1 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 C3H3N2 (imidazolyl radical).
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 C3H3N2 (imidazolyl radical).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of imidazolyl radical

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 C3H3N2 (imidazolyl radical).

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 3

Connectivity
Atom 1 Atom 2
C1 N2
C1 N3
C1 H6
N2 C4
N3 C5
C4 C5
C4 H7
C5 H8
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2   2B1
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 2B1 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 C3H3N2 (imidazolyl radical).
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 2B1 C2v True       C2v 1 2

Calculated electric quadrupole moments for C3H3N2 (imidazolyl radical).

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