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

All data (experiment and calculated) in the CCCBDB for C2H5Br (Ethyl bromide)

Other names
Halon 2001; Hydrobromic ether; Bromure d'ethyle; Monobromoethane; Bromoethane; NCI-C55481; Ethane, bromo-; Bromic ether; 1-Bromoethane; UN 1891;
INChI
InChI=1/C2H5Br/c1-2-3/h2H2,1H3

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   200  
Energy 298.15K   163  
Atomization Enthalpy 298.15K x155x
Atomization Enthalpy 0K  157 
Entropy (298.15K) entropy  142 
Entropy at any temperature   142  
Integrated Heat Capacity integrated heat capacity  142 
Heat Capacity (Cp) Heat capacity  142 
Nuclear Repulsion Energy   180  
HOMO-LUMO Energies HOMO energies   176  
Barriers to Internal Rotation internal rotation  14 
Geometries Cartesians  177  
Internal Coordinates bond lengths bond angles x176x
Products of moments of inertia moments of inertia  174 
Rotational Constants rotational constants  180 
Point Group  181 
Vibrations Vibrational Frequencies vibrations x176x
Vibrational Intensities  171 
Zero-point energies x176x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   111  
Dipole dipole x116x
Quadrupole quadrupole  114 
Polarizability polarizability  112 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1