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

All data (experiment and calculated) in the CCCBDB for C4H10O (1-Propanol, 2-methyl-)

Other names
1-Propanol, 2-methyl-; 1-Hydroxymethylpropane; 2-Methyl-1-propanol; 2-Methylpropan-1-ol; 2-Methylpropanol; 2-Methylpropanol-1; 2-Methylpropyl alcohol; Alcool isobutylique; Butanol-iso; Fermentation butyl alcohol; Isobutanol; Isobutyl alcohol; Isobutylalkohol; iso-C4H9OH; Isopropylcarbinol; Rcra waste number U140; UN 1212;
INChI
InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3

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      
Energy 0K   204  
Energy 298.15K   10  
Atomization Enthalpy 298.15K x8x
Atomization Enthalpy 0K  175 
Entropy (298.15K) entropy  179 
Entropy at any temperature   179  
Integrated Heat Capacity integrated heat capacity  179 
Heat Capacity (Cp) Heat capacity  179 
Nuclear Repulsion Energy   201  
HOMO-LUMO Energies HOMO energies   201  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  192  
Internal Coordinates bond lengths bond angles  192 
Products of moments of inertia moments of inertia x194x
Rotational Constants rotational constants x201x
Point Group  202 
Vibrations Vibrational Frequencies vibrations  201 
Vibrational Intensities  201 
Zero-point energies  201 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   137  
Dipole dipole x137x
Quadrupole quadrupole  137 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   31  
Diagnostics   4  
Conformations   1