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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   215  
Energy 298.15K   203  
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   197  
HOMO-LUMO Energies HOMO energies   198  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  199  
Internal Coordinates bond lengths bond angles  199 
Products of moments of inertia moments of inertia  183 
Rotational Constants rotational constants  189 
Point Group  199 
Vibrations Vibrational Frequencies vibrations  189 
Vibrational Intensities  184 
Zero-point energies  189 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   126  
Dipole dipole  127 
Quadrupole quadrupole  126 
Polarizability polarizability  124 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   5  
Conformations   1