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

All data (experiment and calculated) in the CCCBDB for CH3CHClCH3 (Propane, 2-chloro-)

Other names
2-Chloropropane; 2-Propyl chloride; Chlorodimethylmethane; iso-C3H7Cl; Isoprid; Isopropyl chloride; Narcosop; Propane, 2-chloro-; sec-Propyl chloride; UN 2356;
INChI
InChI=1/C3H7Cl/c1-3(2)4/h3H,1-2H3

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   534  
Energy 298.15K   211  
Atomization Enthalpy 298.15K x195x
Atomization Enthalpy 0K x197x
Entropy (298.15K) entropy x185x
Entropy at any temperature   185  
Integrated Heat Capacity integrated heat capacity x185x
Heat Capacity (Cp) Heat capacity x185x
Nuclear Repulsion Energy   475  
HOMO-LUMO Energies HOMO energies   479  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x483  
Internal Coordinates bond lengths bond angles x483x
Products of moments of inertia moments of inertia x475x
Rotational Constants rotational constants x487x
Point Group  496 
Vibrations Vibrational Frequencies vibrations x493x
Vibrational Intensities  471 
Zero-point energies x493x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   343  
Dipole dipole x406x
Quadrupole quadrupole  349 
Polarizability polarizability  309 
Other results Spin   0  
Number of basis functions   34  
Diagnostics   5  
Conformations   1