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

All data (experiment and calculated) in the CCCBDB for CH3CHOHCH3 (Isopropyl alcohol)

Other names
1-Methylethyl Alcohol; 2-Hydroxypropane; 2-Propanol; 2-Propyl alcohol; Alcohol, rubbing; Alcojel; Alcolo; Alcool isopropilico; Alcool isopropylique; Alcosolve; Alcosolve 2; Alkolave; Arquad DMCB; Avantin; Avantine; Chromar; Combi-Schutz; Dimethylcarbinol; Hartosol; Imsol A; IPA; i-Propanol; i-Propylalkohol; iso-C3H7OH; Isohol; Isopropanol; Isopropenol; Isopropyl Alcohol; Isopropyl alcohol, rubbing; iso-Propylalkohol; Lavacol; Lutosol; n-Propan-2-ol; Petrohol; PRO; Propan-2-ol; Propane, 2-hydroxy-; Propol; sec-Propanol; sec-Propyl Alcohol; Spectrar; Sterisol hand disinfectant; Takineocol; UN 1219; Visco 1152;
INChI
InChI=1/C3H8O/c1-3(2)4/h3-4H,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   243  
Energy 298.15K   211  
Atomization Enthalpy 298.15K x206x
Atomization Enthalpy 0K x209x
Entropy (298.15K) entropy x183x
Entropy at any temperature   183  
Integrated Heat Capacity integrated heat capacity x183x
Heat Capacity (Cp) Heat capacity x183x
Nuclear Repulsion Energy   216  
HOMO-LUMO Energies HOMO energies   214  
Barriers to Internal Rotation internal rotation x14x
Geometries Cartesians  188  
Internal Coordinates bond lengths bond angles  188 
Products of moments of inertia moments of inertia x199x
Rotational Constants rotational constants x204x
Point Group  220 
Vibrations Vibrational Frequencies vibrations  203 
Vibrational Intensities  200 
Zero-point energies  203 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   167  
Dipole dipole x168x
Quadrupole quadrupole  160 
Polarizability polarizability  143 
Other results Spin   0  
Number of basis functions   7  
Diagnostics   4  
Conformations   1