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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   183  
Energy 298.15K   173  
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   172  
HOMO-LUMO Energies HOMO energies   163  
Barriers to Internal Rotation internal rotation  11 
Geometries Cartesians  153  
Internal Coordinates bond lengths bond angles x153x
Products of moments of inertia moments of inertia  162 
Rotational Constants rotational constants  166 
Point Group  166 
Vibrations Vibrational Frequencies vibrations  167 
Vibrational Intensities  166 
Zero-point energies  167 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   140  
Dipole dipole x143x
Quadrupole quadrupole  140 
Polarizability polarizability  125 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1