return to home page

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

All data (experiment and calculated) in the CCCBDB for C4H10O (Ethanol, 1,1-dimethyl-)

Other names
1,1-Dimethylethanol; 2-Methyl-2-propanol; 2-Methylpropan-2-ol; 2-Methylpropanol-2; 2-Propanol, 2-methyl-; Alcool butylique tertiaire; Butanol tertiaire; Ethanol, 1,1-Dimethyl-; Methanol, trimethyl-; NCI-C55367; t-Butanol; t-Butyl alchohol; t-Butyl hydroxide; tert-Butanol; tert-Butyl Alcohol; tert-Butyl hydroxide; tert-C4H9OH; Trimethylmethanol; Trimethylcarbinol; UN 1120;
INChI
InChI=1/C4H10O/c1-4(2,3)5/h5H,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 x    
Energy 0K   189  
Energy 298.15K   174  
Atomization Enthalpy 298.15K x170x
Atomization Enthalpy 0K x177x
Entropy (298.15K) entropy x166x
Entropy at any temperature   166  
Integrated Heat Capacity integrated heat capacity x165x
Heat Capacity (Cp) Heat capacity x165x
Nuclear Repulsion Energy   178  
HOMO-LUMO Energies HOMO energies   171  
Barriers to Internal Rotation internal rotation  13 
Geometries Cartesians  152  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  166 
Rotational Constants rotational constants  170 
Point Group  172 
Vibrations Vibrational Frequencies vibrations  173 
Vibrational Intensities  172 
Zero-point energies  173 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   150  
Dipole dipole  151 
Quadrupole quadrupole  146 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1