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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for C2H3Br (vinyl bromide)

Other names
Ethene, bromo-; Vinylbromid; UN 1085; Bromoethene; Ethylene, bromo-; Bromoethylene; Bromure de vinyle; NCI-C50373;
INChI
InChI=1/C2H3Br/c1-2-3/h2H,1H2

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies		 Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   205  
Energy 298.15K   184  
Atomization Enthalpy 298.15K x176x
Atomization Enthalpy 0K  184 
Entropy (298.15K) entropy  171 
Entropy at any temperature   171  
Integrated Heat Capacity integrated heat capacity  171 
Heat Capacity (Cp) Heat capacity  171 
Nuclear Repulsion Energy   182  
HOMO-LUMO Energies HOMO energies   182  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x185  
Internal Coordinates bond lengths bond angles x185x
Products of moments of inertia moments of inertia x179x
Rotational Constants rotational constants x184x
Point Group  184 
Vibrations Vibrational Frequencies vibrations x183x
Vibrational Intensities  176 
Zero-point energies x183x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   118  
Dipole dipole  124 
Quadrupole quadrupole  116 
Polarizability polarizability  118 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   5  
Conformations   1