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

All data (experiment and calculated) in the CCCBDB for C4H8Cl2 (Butane, 2,3-dichloro-, (r*,s*)-)

Other names
Butane, 2,3-dichloro-, (R*,S*)-; Butane, 2,3-dichloro-, meso-; meso-2,3-Dichlorobutane; (2R,3S)-2,3-dichlorobutane;
INChI
InChI=1/C4H8Cl2/c1-3(5)4(2)6/h3-4H,1-2H3/t3-,4+

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   182  
Energy 298.15K   157  
Atomization Enthalpy 298.15K x152x
Atomization Enthalpy 0K  153 
Entropy (298.15K) entropy  153 
Entropy at any temperature   153  
Integrated Heat Capacity integrated heat capacity  153 
Heat Capacity (Cp) Heat capacity  153 
Nuclear Repulsion Energy   175  
HOMO-LUMO Energies HOMO energies   169  
Barriers to Internal Rotation internal rotation  11 
Geometries Cartesians  159  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  168 
Rotational Constants rotational constants  173 
Point Group  173 
Vibrations Vibrational Frequencies vibrations  170 
Vibrational Intensities  169 
Zero-point energies  170 
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   3  
Conformations   1