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

All data (experiment and calculated) in the CCCBDB for C3H5Cl (1-chloro-1-propene(Z))

Other names
1-Propene, 1-chloro-, (Z)-; cis-1-Chloropropene; Propene, 1-chloro-, (Z)-; cis-1-Chloro-1-Propene; 1-Chloro-propene; (Z)-1-Chloro-1-propene; (Z)-1-chloroprop-1-ene;
INChI
InChI=1/C3H5Cl/c1-2-3-4/h2-3H,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   236  
Energy 298.15K   207  
Atomization Enthalpy 298.15K x189x
Atomization Enthalpy 0K  189 
Entropy (298.15K) entropy  186 
Entropy at any temperature   186  
Integrated Heat Capacity integrated heat capacity  186 
Heat Capacity (Cp) Heat capacity  186 
Nuclear Repulsion Energy   214  
HOMO-LUMO Energies HOMO energies   216  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  215  
Internal Coordinates bond lengths bond angles x215x
Products of moments of inertia moments of inertia  209 
Rotational Constants rotational constants  216 
Point Group  216 
Vibrations Vibrational Frequencies vibrations  214 
Vibrational Intensities  210 
Zero-point energies  214 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   136  
Dipole dipole x140x
Quadrupole quadrupole  137 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1