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

All data (experiment and calculated) in the CCCBDB for C5H12 (Pentane)

Other names
n-C5H12; n-Pentane; Pentan; Pentane; Pentanen; Pentani; Skellysolve A; UN 1265;
INChI
InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3

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 x    
Energy 0K   212  
Energy 298.15K   180  
Atomization Enthalpy 298.15K x174x
Atomization Enthalpy 0K x181x
Entropy (298.15K) entropy x162x
Entropy at any temperature   162  
Integrated Heat Capacity integrated heat capacity x162x
Heat Capacity (Cp) Heat capacity x162x
Nuclear Repulsion Energy   192  
HOMO-LUMO Energies HOMO energies   184  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  172  
Internal Coordinates bond lengths bond angles x172x
Products of moments of inertia moments of inertia  188 
Rotational Constants rotational constants  193 
Point Group  194 
Vibrations Vibrational Frequencies vibrations x187x
Vibrational Intensities  186 
Zero-point energies x187x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   160  
Dipole dipole  164 
Quadrupole quadrupole  154 
Polarizability polarizability x143x
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1