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

All data (experiment and calculated) in the CCCBDB for C3H5Cl (1-Propene, 3-chloro-)

Other names
Allyl chloride; Propene, 3-chloro-; 1-Chloro-2-propene; 2-Propenyl chloride; 3-Chloro-1-propene; 3-Chloropropene; 3-Chloropropylene; Chloroallylene; 3-Chloroprene; Allylchlorid; Chlorallylene; 3-Chloro-1-propylene; 1-Chloropropene-2; 3-Chloropropene-1; Chloropropene 3-Chlorpropen; 3-chloroprop-1-ene;
INChI
InChI=1/C3H5Cl/c1-2-3-4/h2H,1,3H2

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   233  
Energy 298.15K   204  
Atomization Enthalpy 298.15K x185x
Atomization Enthalpy 0K  185 
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   215  
HOMO-LUMO Energies HOMO energies   217  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  216  
Internal Coordinates bond lengths bond angles  216 
Products of moments of inertia moments of inertia  201 
Rotational Constants rotational constants  208 
Point Group  217 
Vibrations Vibrational Frequencies vibrations  205 
Vibrational Intensities  200 
Zero-point energies  205 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   134  
Dipole dipole x140x
Quadrupole quadrupole  137 
Polarizability polarizability  134 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1