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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   178  
Energy 298.15K   166  
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   169  
HOMO-LUMO Energies HOMO energies   164  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  153  
Internal Coordinates bond lengths bond angles  153 
Products of moments of inertia moments of inertia  161 
Rotational Constants rotational constants  165 
Point Group  165 
Vibrations Vibrational Frequencies vibrations  166 
Vibrational Intensities  165 
Zero-point energies  166 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   141  
Dipole dipole  143 
Quadrupole quadrupole  140 
Polarizability polarizability  124 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1