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

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

Other names
2-Butene, 1-chloro-, (Z)-; (Z)-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   192  
Energy 298.15K   167  
Atomization Enthalpy 298.15K x162x
Atomization Enthalpy 0K  165 
Entropy (298.15K) entropy  165 
Entropy at any temperature   165  
Integrated Heat Capacity integrated heat capacity  165 
Heat Capacity (Cp) Heat capacity  165 
Nuclear Repulsion Energy   183  
HOMO-LUMO Energies HOMO energies   178  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  166  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  174 
Rotational Constants rotational constants  179 
Point Group  179 
Vibrations Vibrational Frequencies vibrations  178 
Vibrational Intensities  177 
Zero-point energies  178 
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   3  
Conformations   1