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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   223  
Energy 298.15K   11  
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   220  
HOMO-LUMO Energies HOMO energies   221  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  210  
Internal Coordinates bond lengths bond angles  210 
Products of moments of inertia moments of inertia x211x
Rotational Constants rotational constants x219x
Point Group  221 
Vibrations Vibrational Frequencies vibrations  217 
Vibrational Intensities  217 
Zero-point energies  217 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   145  
Dipole dipole x150x
Quadrupole quadrupole  148 
Polarizability polarizability  146 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1