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All data (experiment and calculated) in the CCCBDB for CHClCCHCl (1,3-dichloroallene)

1907021335
Other names
dichloroallene;
INChI
InChI=1S/C3H2Cl2/c4-2-1-3-5/h2-3H/t1-/m1/s1

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   10  
Energy 298.15K   4  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   6  
HOMO-LUMO Energies HOMO energies   6  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  6  
Internal Coordinates bond lengths bond angles  6 
Products of moments of inertia moments of inertia  6 
Rotational Constants rotational constants  6 
Point Group  7 
Vibrations Vibrational Frequencies vibrations  6 
Vibrational Intensities  6 
Zero-point energies  6 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   6  
Dipole dipole  6 
Quadrupole quadrupole  5 
Polarizability polarizability  6 
Other results Spin   0  
Number of basis functions   0  
Conformations   1