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

All data (experiment and calculated) in the CCCBDB for CH3CClCHCH3 (2-Butene, 2-chloro-, (E)-)

Other names
2-Butene, 1-chloro-, (E)-; (E)-2-chlorobut-2-ene;
INChI
InChI=1/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3/b3-2+

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   193  
Energy 298.15K   167  
Atomization Enthalpy 298.15K x162x
Atomization Enthalpy 0K  166 
Entropy (298.15K) entropy  164 
Entropy at any temperature   164  
Integrated Heat Capacity integrated heat capacity  164 
Heat Capacity (Cp) Heat capacity  164 
Nuclear Repulsion Energy   184  
HOMO-LUMO Energies HOMO energies   180  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  167  
Internal Coordinates bond lengths bond angles  167 
Products of moments of inertia moments of inertia  175 
Rotational Constants rotational constants  180 
Point Group  180 
Vibrations Vibrational Frequencies vibrations  179 
Vibrational Intensities  178 
Zero-point energies  179 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   149  
Dipole dipole  152 
Quadrupole quadrupole  147 
Polarizability polarizability  132 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1