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

All data (experiment and calculated) in the CCCBDB for CH3CCl(CH3)CH3 (Propane, 2-chloro-2-methyl-)

Other names
2-Methyl-2-chloropropane; 2-Methyl-2-propyl chloride; 2-Chloro-2-methylpropane; 2-Chloroisobutane; Chlorotrimethylmethane; n-Propylcarbinyl chloride; Propane, 2-chloro-2-methyl-; tert-Butyl Chloride; tert-C4H9Cl; Tertiary-butyl chloride; Trimethylchloromethane;
INChI
InChI=1/C4H9Cl/c1-4(2,3)5/h1-3H3

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   196  
Energy 298.15K   167  
Atomization Enthalpy 298.15K x162x
Atomization Enthalpy 0K  166 
Entropy (298.15K) entropy  167 
Entropy at any temperature   167  
Integrated Heat Capacity integrated heat capacity  167 
Heat Capacity (Cp) Heat capacity x167x
Nuclear Repulsion Energy   186  
HOMO-LUMO Energies HOMO energies   182  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  169  
Internal Coordinates bond lengths bond angles x169x
Products of moments of inertia moments of inertia  176 
Rotational Constants rotational constants  181 
Point Group  182 
Vibrations Vibrational Frequencies vibrations  180 
Vibrational Intensities  179 
Zero-point energies  180 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   149  
Dipole dipole x156x
Quadrupole quadrupole  149 
Polarizability polarizability  132 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1