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Experimental data for CH2BrCH2Br (Ethane, 1,2-dibromo-)

22 02 02 11 45
Other names
α,β-Dibromoethane; sym-Dibromoethane; Ethylene bromide; Ethylene dibromide; 1,2-Dibromoethane; Dibromoethane;
INChI INChIKey SMILES IUPAC name
InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2 PAAZPARNPHGIKF-UHFFFAOYSA-N BrCCBr 1,2-Dibromoethane
State Conformation
1Ag C2H
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 Ag 2972   webbook      
2 Ag 1440   webbook      
3 Ag 1255   webbook      
4 Ag 1053   webbook      
5 Ag 660   webbook      
6 Ag 190   webbook      
7 Au 3037   webbook      
8 Au 1087   webbook      
9 Au 753   webbook      
10 Au 118   webbook      
11 Bg 3013   webbook      
12 Bg 1255   webbook      
13 Bg 933   webbook      
14 Bu 2974   webbook      
15 Bu 1441   webbook      
16 Bu 1186   webbook      
17 Bu 589   webbook      
18 Bu 193   webbook      

vibrational zero-point energy: 12074.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CH2BrCH2Br (Ethane, 1,2-dibromo-).
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 CH2BrCH2Br (Ethane, 1,2-dibromo-).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Ethane, 1,2-dibromo-

Point Group C2h


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 CH2BrCH2Br (Ethane, 1,2-dibromo-).

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 4
C-Br 2

Connectivity
Atom 1 Atom 2
C1 C2
C1 Br3
C1 H5
C1 H6
C2 Br4
C2 H7
C2 H8
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1Ag

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.350 0.040     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 1Ag C2h True           C2h 0 3
1 2 1A C2 False       1.040 1971Vau:21   C2 1 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 CH2BrCH2Br (Ethane, 1,2-dibromo-).
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 1Ag C2h True       C2h 0 3
1 2 1A C2 False       C2 1 3

Calculated electric quadrupole moments for CH2BrCH2Br (Ethane, 1,2-dibromo-).

References
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squib reference DOI
1971Vau:21 WE Vaughan, Digest of literature on dielectrics, v.33, 1969, 21  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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