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Experimental data for C2H2Br2 (1,1-dibromoethene)

22 02 02 11 45
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
1 A1 3023   1960Sch/Ove:1720      
2 A1 1593          
3 A1 1379          
4 A1 467          
5 A1 184          
9 B2 3108           B1 & B2 switched
10 B2 1065           B1 & B2 switched
11 B2 696           B1 & B2 switched
12 B2 322           B1 & B2 switched

Calculated vibrational frequencies for C2H2Br2 (1,1-dibromoethene).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook here.
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 C2H2Br2 (1,1-dibromoethene).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of 1,1-dibromoethene

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

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å

Calculated geometries for C2H2Br2 (1,1-dibromoethene).

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
H-C 2
C-Br 2

Atom 1 Atom 2
C1 C2
C1 Br4
C2 H5
C2 H6
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
9.780       webbook
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 C2H2Br2 (1,1-dibromoethene).
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 C2H2Br2 (1,1-dibromoethene).

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squib reference DOI
1960Sch/Ove:1720 JR Scherer, J Overend "Transferability of Urey-Bradley Force Constants. III. The Vinylidene Halides" J. Chem. Phys. 32(4), 1720 (1960) 10.1063/1.1731011
webbook NIST Chemistry Webbook ( 10.18434/T4D303

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