return to home page

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

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

Other names
1-Butene, 1-chloro-, (Z)-; (Z)-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   195  
Energy 298.15K   169  
Atomization Enthalpy 298.15K x165x
Atomization Enthalpy 0K  168 
Entropy (298.15K) entropy  168 
Entropy at any temperature   168  
Integrated Heat Capacity integrated heat capacity  168 
Heat Capacity (Cp) Heat capacity  168 
Nuclear Repulsion Energy   184  
HOMO-LUMO Energies HOMO energies   179  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  166  
Internal Coordinates bond lengths bond angles  166 
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  133 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1