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

All data (experiment and calculated) in the CCCBDB for C3H7OH (1-Propanol)

Other names
1-Propanol; 1-Propyl alcohol; 1-Hydroxypropane; Alcool propilico; Alcool propylique; Ethylcarbinol; n-C3H7OH; n-Propan-1-ol; n-Propanol; n-Propyl alcohol; n-Propyl alkohol; Optal; Osmosol extra; Propan-1-ol; Propanol; Propanol-1; Propanole; Propanolen; Propanoli; Propyl alcohol; Propylic alcohol; Propylowy alkohol; UN 1274;
INChI
InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3

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 x    
Energy 0K   210  
Energy 298.15K   197  
Atomization Enthalpy 298.15K x180x
Atomization Enthalpy 0K x181x
Entropy (298.15K) entropy x181x
Entropy at any temperature   181  
Integrated Heat Capacity integrated heat capacity x181x
Heat Capacity (Cp) Heat capacity x181x
Nuclear Repulsion Energy   205  
HOMO-LUMO Energies HOMO energies   205  
Barriers to Internal Rotation internal rotation  25 
Geometries Cartesians  195  
Internal Coordinates bond lengths bond angles  195 
Products of moments of inertia moments of inertia x198x
Rotational Constants rotational constants x205x
Point Group  206 
Vibrations Vibrational Frequencies vibrations  205 
Vibrational Intensities  201 
Zero-point energies  205 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   131  
Dipole dipole x131x
Quadrupole quadrupole  131 
Polarizability polarizability  132 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   4  
Conformations   1