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

All data (experiment and calculated) in the CCCBDB for CH3CHClCH2CH3 (Butane, 2-chloro-)

Other names
1-Methylpropyl chloride; 2-Chlorobutane; Butane, 2-chloro-; sec-Butyl Chloride; sec-C4H9Cl; UN 1127;
INChI
InChI=1/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3

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      
Energy 0K   200  
Energy 298.15K   174  
Atomization Enthalpy 298.15K x167x
Atomization Enthalpy 0K  168 
Entropy (298.15K) entropy  169 
Entropy at any temperature   169  
Integrated Heat Capacity integrated heat capacity  169 
Heat Capacity (Cp) Heat capacity x169x
Nuclear Repulsion Energy   189  
HOMO-LUMO Energies HOMO energies   181  
Barriers to Internal Rotation internal rotation  11 
Geometries Cartesians  169  
Internal Coordinates bond lengths bond angles x169x
Products of moments of inertia moments of inertia  178 
Rotational Constants rotational constants  183 
Point Group  183 
Vibrations Vibrational Frequencies vibrations  182 
Vibrational Intensities  181 
Zero-point energies  182 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   148  
Dipole dipole x154x
Quadrupole quadrupole  149 
Polarizability polarizability  133 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1