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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   168  
Energy 298.15K   158  
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   162  
HOMO-LUMO Energies HOMO energies   155  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  147  
Internal Coordinates bond lengths bond angles  147 
Products of moments of inertia moments of inertia  154 
Rotational Constants rotational constants  158 
Point Group  160 
Vibrations Vibrational Frequencies vibrations  158 
Vibrational Intensities  157 
Zero-point energies  158 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
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   22  
Diagnostics   4  
Conformations   1