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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   228  
Energy 298.15K   198  
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   223  
HOMO-LUMO Energies HOMO energies   224  
Barriers to Internal Rotation internal rotation  25 
Geometries Cartesians  212  
Internal Coordinates bond lengths bond angles  212 
Products of moments of inertia moments of inertia x215x
Rotational Constants rotational constants x223x
Point Group  224 
Vibrations Vibrational Frequencies vibrations  222 
Vibrational Intensities  218 
Zero-point energies  222 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   139  
Dipole dipole x144x
Quadrupole quadrupole  142 
Polarizability polarizability  140 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1