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

All data (experiment and calculated) in the CCCBDB for CH2ClCH2CH3 (Propane, 1-chloro-)

Other names
1-Chloropropane; Chloropropane; n-C3H7Cl; n-Propyl chloride; Propane, 1-chloro-; Propyl chloride; UN 1278;
INChI
InChI=1/C3H7Cl/c1-2-3-4/h2-3H2,1H3

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 x    
Energy 0K   415  
Energy 298.15K   21  
Atomization Enthalpy 298.15K x16x
Atomization Enthalpy 0K x350x
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity x0x
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   413  
HOMO-LUMO Energies HOMO energies   414  
Barriers to Internal Rotation internal rotation  17 
Geometries Cartesians x412  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia x397x
Rotational Constants rotational constants x413x
Point Group  414 
Vibrations Vibrational Frequencies vibrations  410 
Vibrational Intensities  410 
Zero-point energies  410 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   261  
Dipole dipole x266x
Quadrupole quadrupole  261 
Polarizability polarizability  262 
Other results Spin   0  
Number of basis functions   7  
Diagnostics   5  
Conformations   2 x