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

All data (experiment and calculated) in the CCCBDB for CH2BrCH2Br (Ethane, 1,2-dibromo-)

Other names
a,-Dibromoethane; sym-Dibromoethane; Ethylene bromide; Ethylene dibromide; 1,2-Dibromoethane; Dibromoethane; NCI-C00522; Rcra waste number U067; UN 1605;
INChI
InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   235  
Energy 298.15K   2  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   233  
HOMO-LUMO Energies HOMO energies   232  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  220  
Internal Coordinates bond lengths bond angles  220 
Products of moments of inertia moments of inertia  214 
Rotational Constants rotational constants  218 
Point Group  235 
Vibrations Vibrational Frequencies vibrations x218x
Vibrational Intensities  209 
Zero-point energies  218 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   140  
Dipole dipole x190x
Quadrupole quadrupole  168 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   21  
Diagnostics   0  
Conformations   1