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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   176  
Energy 298.15K   166  
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   170  
HOMO-LUMO Energies HOMO energies   163  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  146  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  162 
Rotational Constants rotational constants  166 
Point Group  167 
Vibrations Vibrational Frequencies vibrations  166 
Vibrational Intensities  165 
Zero-point energies  166 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole  148 
Quadrupole quadrupole  145 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1