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

All data (experiment and calculated) in the CCCBDB for C4H8Cl2 (Butane, 1,2-dichloro-)

Other names
1,2-Dichlorobutane; Butane, 1,2-dichloro-;
INChI
InChI=1/C4H8Cl2/c1-2-4(6)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   166  
Energy 298.15K   155  
Atomization Enthalpy 298.15K x151x
Atomization Enthalpy 0K  152 
Entropy (298.15K) entropy  153 
Entropy at any temperature   153  
Integrated Heat Capacity integrated heat capacity  152 
Heat Capacity (Cp) Heat capacity  152 
Nuclear Repulsion Energy   159  
HOMO-LUMO Energies HOMO energies   152  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  143  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  152 
Rotational Constants rotational constants  156 
Point Group  157 
Vibrations Vibrational Frequencies vibrations  155 
Vibrational Intensities  154 
Zero-point energies  155 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   137  
Dipole dipole  140 
Quadrupole quadrupole  137 
Polarizability polarizability  124 
Other results Spin   0  
Number of basis functions   23  
Diagnostics   3  
Conformations   1