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

All data (experiment and calculated) in the CCCBDB for C4H8Cl2 (1,4-Dichlorobutane)

Other names
1,4-Dichlorobutane; Butane, 1,4-dichloro-; Tetramethylene chloride;
INChI
InChI=1/C4H8Cl2/c5-3-1-2-4-6/h1-4H2

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   174  
Energy 298.15K   164  
Atomization Enthalpy 298.15K x159x
Atomization Enthalpy 0K  160 
Entropy (298.15K) entropy  160 
Entropy at any temperature   160  
Integrated Heat Capacity integrated heat capacity  160 
Heat Capacity (Cp) Heat capacity  160 
Nuclear Repulsion Energy   162  
HOMO-LUMO Energies HOMO energies   156  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  147  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  155 
Rotational Constants rotational constants  159 
Point Group  160 
Vibrations Vibrational Frequencies vibrations  159 
Vibrational Intensities  158 
Zero-point energies  159 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   138  
Dipole dipole  140 
Quadrupole quadrupole  137 
Polarizability polarizability  124 
Other results Spin   0  
Number of basis functions   23  
Diagnostics   4  
Conformations   1