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

All data (experiment and calculated) in the CCCBDB for C4H8Cl2 (Butane, 1,3-dichloro-)

Other names
1,3-Dichlorobutane; Butane, 1,3-dichloro-;
INChI
InChI=1/C4H8Cl2/c1-4(6)2-3-5/h4H,2-3H2,1H3

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   183  
Energy 298.15K   159  
Atomization Enthalpy 298.15K x153x
Atomization Enthalpy 0K  154 
Entropy (298.15K) entropy  154 
Entropy at any temperature   154  
Integrated Heat Capacity integrated heat capacity  154 
Heat Capacity (Cp) Heat capacity  154 
Nuclear Repulsion Energy   177  
HOMO-LUMO Energies HOMO energies   171  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  161  
Internal Coordinates bond lengths bond angles  161 
Products of moments of inertia moments of inertia  168 
Rotational Constants rotational constants  173 
Point Group  175 
Vibrations Vibrational Frequencies vibrations  171 
Vibrational Intensities  170 
Zero-point energies  171 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   146  
Dipole dipole  149 
Quadrupole quadrupole  144 
Polarizability polarizability  132 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1