return to home page

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   189  
Energy 298.15K   161  
Atomization Enthalpy 298.15K x156x
Atomization Enthalpy 0K  156 
Entropy (298.15K) entropy  157 
Entropy at any temperature   157  
Integrated Heat Capacity integrated heat capacity  157 
Heat Capacity (Cp) Heat capacity x157x
Nuclear Repulsion Energy   178  
HOMO-LUMO Energies HOMO energies   172  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  162  
Internal Coordinates bond lengths bond angles  162 
Products of moments of inertia moments of inertia  171 
Rotational Constants rotational constants  176 
Point Group  177 
Vibrations Vibrational Frequencies vibrations  173 
Vibrational Intensities  172 
Zero-point energies  173 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   148  
Dipole dipole x152x
Quadrupole quadrupole  145 
Polarizability polarizability  132 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1