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Experimental data for C2H3Br (vinyl bromide)

22 02 02 11 45
Other names
Ethene, bromo-; Vinylbromid; Bromoethene; Ethylene, bromo-; Bromoethylene; Bromure de vinyle;
INChI INChIKey SMILES IUPAC name
InChI=1S/C2H3Br/c1-2-3/h2H,1H2 INLLPKCGLOXCIV-UHFFFAOYSA-N C=CBr Bromoethene
State Conformation
1A' CS
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation 79.20   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ mol-1 webbook
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 A' 3112   1957Gul/Nie:158      
2 A' 3087          
3 A' 3027          
4 A' 1602          
5 A' 1373          
6 A' 1258          
7 A' 1005          
8 A' 612          
9 A' 344          
10 A" 941          
11 A" 901          
12 A" 582          

vibrational zero-point energy: 8922.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C2H3Br (vinyl bromide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
1.81004 0.13885 0.12884 1990Hay/Ike:299

Calculated rotational constants for C2H3Br (vinyl bromide).
Product of moments of inertia moments of inertia
147951.7amu3Å6   6.77466849054562E-115gm3 cm6
Geometric Data
picture of vinyl bromide

Point Group Cs


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
rCBr 1.884 0.001 1 3 1990Hay/Ike:299
rCC 1.332 0.001 1 2 1990Hay/Ike:299
rCH 1.080 0.001 1 4 1990Hay/Ike:299
rCH 1.080   2 5 1990Hay/Ike:299 !assumed
rCH 1.088 0.001 2 6 1990Hay/Ike:299

These cartesians were determined using some assumed coordinate values. Cartesians
Atom x (Å) y (Å) z (Å)
C1 1.1945 0.5299 0.0000
C2 2.2147 -0.3259 0.0000
Br3 -0.6032 -0.0343 0.0000
H4 1.3131 1.6029 0.0000
H5 3.2261 0.0530 0.0000
H6 2.0500 -1.4016 0.0000

Atom - Atom Distances bond lengths
Distances in Å
  C1 C2 Br3 H4 H5 H6
C1   1.33161.88411.07962.08682.1124
C2 1.3316   2.83302.12911.08001.0882
Br3 1.88412.8330   2.52043.83032.9848
H4 1.07962.12912.5204   2.46213.0935
H5 2.08681.08003.83032.4621   1.8705
H6 2.11241.08822.98483.09351.8705  

Calculated geometries for C2H3Br (vinyl bromide).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 119.472 C1 C2 H6 121.284
C2 C1 Br3 122.587 C2 C1 H4 123.683
Br3 C1 H4 113.729 H5 C2 H6 119.244

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-Br 1
H-C 3

Connectivity
Atom 1 Atom 2
C1 C2
C1 Br3
C1 H4
C2 H5
C2 H6
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
9.820 0.030     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 1A' Cs True       1.420 NSRDS-NBS10 DT 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 C2H3Br (vinyl bromide).
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 1A' Cs True       Cs 2 3

Calculated electric quadrupole moments for C2H3Br (vinyl bromide).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
7.590   HCP_Polar

Calculated electric dipole polarizability for C2H3Br (vinyl bromide).

References
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squib reference DOI
1957Gul/Nie:158 CW Gullikson, JR Nielsen "Vibrational Spectra of Gaseous Vinyl Chloride and Vinyl Bromide" J. Molecular Spectroscopy 1, 158-178, (1957) 10.1016/0022-2852(57)90020-6
1990Hay/Ike:299 M Hayashi, C Ikeda, T Inagusa "Microwave Spectrum, Structure, and Nuclear Quadrupole Coupling Constant Tensor of Vinyl Bromide and Iodide" J. Mol. Spect. 139, 299-312 (1990) 10.1016/0022-2852(90)90067-Z
HCP_Polar TM Miller, Handbook of Chemistry and Physics Online (http://hbcponline.com/faces/documents/10_04/10_04_0001.xhtml)  
NSRDS-NBS10 R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967 10.6028/NBS.NSRDS.10
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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