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Experimental data for C2H3- (vinyl anion)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/C2H3/c1-2/h1H,2H2/q+1 QLLSNXSJBAXPLZ-UHFFFAOYSA-N [CH+]=C
State Conformation
1A1 C2V bridging H
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
2 A1 2217   webbook      
7 B2 3142   webbook       different numbering

Calculated vibrational frequencies for C2H3- (vinyl anion).
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 C2H3- (vinyl anion).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of vinyl anion

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 C2H3- (vinyl anion).

Bond descriptions


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

Connectivity
Atom 1 Atom 2
H1 C2
H1 C3
C2 C3
C2 H4
C3 H5
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 bridging H True           C2v 1 2
1 2 1A1 C2V HCCH2 False           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 C2H3- (vinyl anion).
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 bridging H True       C2v 1 2
1 2 1A1 C2V HCCH2 False       C2v 1 2

Calculated electric quadrupole moments for C2H3- (vinyl anion).

References
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squib reference DOI
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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