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

All data (experiment and calculated) in the CCCBDB for C5H12O (1-Butanol, 3-methyl-)

Other names
1-Butanol, 3-methyl-; 2-Methyl-4-butanol; 3-Methyl-1-butanol; 3-Methylbutan-1-ol; 3-Methylbutanol; 3-Metil-butanolo; Alcool amilico; Alcool isoamylique; Amylowy alkohol; Fermentation amyl alcohol; Fusel Oil; Fuseloel; Huile de fusel; Isoamyl alcohol; Isoamyl alcohol, primary; iso-amylalkohol; Isoamylol; Isobutyl carbinol; Isopentanol; Isopentyl alcohol; UN 1105;
INChI
InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3

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   191  
Energy 298.15K   167  
Atomization Enthalpy 298.15K x161x
Atomization Enthalpy 0K  162 
Entropy (298.15K) entropy  153 
Entropy at any temperature   153  
Integrated Heat Capacity integrated heat capacity  153 
Heat Capacity (Cp) Heat capacity  153 
Nuclear Repulsion Energy   185  
HOMO-LUMO Energies HOMO energies   179  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  160  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  176 
Rotational Constants rotational constants  181 
Point Group  182 
Vibrations Vibrational Frequencies vibrations  179 
Vibrational Intensities  178 
Zero-point energies  179 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole  157 
Quadrupole quadrupole  152 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1