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

All data (experiment and calculated) in the CCCBDB for C5H12O (2-Butanol, 3-methyl-)

Other names
2-Butanol, 3-methyl-; (+)-3-Methyl-2-butanol; 3-Methyl-2-butanol; Butan-2-ol, 3-methyl-; Methylisopropylcarbinol; sec-Isoamyl Alcohol; 3-methylbutan-2-ol;
INChI
InChI=1/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3

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   171  
Energy 298.15K   162  
Atomization Enthalpy 298.15K x158x
Atomization Enthalpy 0K  158 
Entropy (298.15K) entropy  155 
Entropy at any temperature   155  
Integrated Heat Capacity integrated heat capacity  154 
Heat Capacity (Cp) Heat capacity  154 
Nuclear Repulsion Energy   169  
HOMO-LUMO Energies HOMO energies   162  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  144  
Internal Coordinates bond lengths bond angles  144 
Products of moments of inertia moments of inertia  162 
Rotational Constants rotational constants  166 
Point Group  166 
Vibrations Vibrational Frequencies vibrations  165 
Vibrational Intensities  164 
Zero-point energies  165 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   146  
Dipole dipole  148 
Quadrupole quadrupole  145 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1