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

All data (experiment and calculated) in the CCCBDB for CHClCHCH2CH3 ((E)-1-Chloro-1-butene)

Other names
1-Butene, 1-chloro-, (E)-; (E)-1-chlorobut-1-ene;
INChI
InChI=1/C4H7Cl/c1-2-3-4-5/h3-4H,2H2,1H3/b4-3+

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   177  
Energy 298.15K   165  
Atomization Enthalpy 298.15K x160x
Atomization Enthalpy 0K  165 
Entropy (298.15K) entropy  163 
Entropy at any temperature   163  
Integrated Heat Capacity integrated heat capacity  163 
Heat Capacity (Cp) Heat capacity  163 
Nuclear Repulsion Energy   169  
HOMO-LUMO Energies HOMO energies   161  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  152  
Internal Coordinates bond lengths bond angles  152 
Products of moments of inertia moments of inertia  161 
Rotational Constants rotational constants  165 
Point Group  165 
Vibrations Vibrational Frequencies vibrations  165 
Vibrational Intensities  164 
Zero-point energies  165 
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  125 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1