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Experimental data for C3H3+ (cyclopropenyl cation)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/C3H3/c1-2-3-1/h1-3H UKPXULFIISGBHG-UHFFFAOYSA-N [CH]1C=C1
State Conformation
2E" D3H
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 C3H3+ (cyclopropenyl cation).
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 C3H3+ (cyclopropenyl cation).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of cyclopropenyl cation

Point Group


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 C3H3+ (cyclopropenyl cation).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-C 2
C=C 1
H-C 3

Connectivity
Atom 1 Atom 2
C1 H2
C1 C3
C1 C4
C3 C4
C3 H5
C4 H6
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2   2A'
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 2E" D3h False           D3h 0 1
1 2 2A' Cs False           Cs 2 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 C3H3+ (cyclopropenyl cation).
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 2E" D3h False       D3h 0 1
1 2 2A' Cs False       Cs 2 3

Calculated electric quadrupole moments for C3H3+ (cyclopropenyl cation).

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