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

All data (experiment and calculated) in the CCCBDB for C4H10O (2-Butanol, (.+/-.)-)

Other names
.+/-.-2-Butanol; 2-Butanol, (.+/-.)-; butan-2-ol; sec-Butyl Alcohol; sec-Butanol; Ethyl Methyl carbinol; Methyl ethyl carbinol; 1-Methyl-1-propanol; 1-Methylpropyl alcohol; 2-Hydroxybutane; sec-C4H9OH; Butane, 2-hydroxy-; Butanol-2; Butan-2-ol; 2-Butyl alcohol; s-Butyl alcohol; s-Butanol; 2-butanol;
INChI
InChI=1/C4H10O/c1-3-4(2)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   200  
Energy 298.15K   173  
Atomization Enthalpy 298.15K x169x
Atomization Enthalpy 0K  174 
Entropy (298.15K) entropy  164 
Entropy at any temperature   164  
Integrated Heat Capacity integrated heat capacity  164 
Heat Capacity (Cp) Heat capacity  164 
Nuclear Repulsion Energy   194  
HOMO-LUMO Energies HOMO energies   185  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  167  
Internal Coordinates bond lengths bond angles  167 
Products of moments of inertia moments of inertia  183 
Rotational Constants rotational constants  188 
Point Group  188 
Vibrations Vibrational Frequencies vibrations  188 
Vibrational Intensities  187 
Zero-point energies  188 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   156  
Dipole dipole  160 
Quadrupole quadrupole  155 
Polarizability polarizability  139 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1