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

All data (experiment and calculated) in the CCCBDB for C5H11Cl (Pentane, 1-chloro-)

Other names
1-Chloropentane; Amyl chloride; n-Amyl chloride; n-Pentyl chloride; Pentane, 1-chloro-; Pentyl chloride; UN 1107;
INChI
InChI=1/C5H11Cl/c1-2-3-4-5-6/h2-5H2,1H3

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      
Energy 0K   170  
Energy 298.15K   160  
Atomization Enthalpy 298.15K x156x
Atomization Enthalpy 0K  156 
Entropy (298.15K) entropy  158 
Entropy at any temperature   158  
Integrated Heat Capacity integrated heat capacity  157 
Heat Capacity (Cp) Heat capacity x157x
Nuclear Repulsion Energy   159  
HOMO-LUMO Energies HOMO energies   152  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  144  
Internal Coordinates bond lengths bond angles  144 
Products of moments of inertia moments of inertia  153 
Rotational Constants rotational constants  157 
Point Group  158 
Vibrations Vibrational Frequencies vibrations  156 
Vibrational Intensities  155 
Zero-point energies  156 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   138  
Dipole dipole  139 
Quadrupole quadrupole  134 
Polarizability polarizability  122 
Other results Spin   0  
Number of basis functions   23  
Diagnostics   3  
Conformations   1