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

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

Other names
1-Propene, 1-chloro-, (E)-; trans-1-Chloropropene; Propene, 1-chloro-, (E)-; (E)-1-Chloro-1-propene; trans-1-Chloro-1-Propene; trans-1-Propenyl chloride; (E)-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   219  
Energy 298.15K   207  
Atomization Enthalpy 298.15K x190x
Atomization Enthalpy 0K  190 
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   196  
HOMO-LUMO Energies HOMO energies   197  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  197  
Internal Coordinates bond lengths bond angles x197x
Products of moments of inertia moments of inertia  192 
Rotational Constants rotational constants  198 
Point Group  198 
Vibrations Vibrational Frequencies vibrations  198 
Vibrational Intensities  194 
Zero-point energies  198 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   128  
Dipole dipole  127 
Quadrupole quadrupole  126 
Polarizability polarizability  128 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   5  
Conformations   1