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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   211  
Energy 298.15K   175  
Atomization Enthalpy 298.15K x170x
Atomization Enthalpy 0K x177x
Entropy (298.15K) entropy x165x
Entropy at any temperature   165  
Integrated Heat Capacity integrated heat capacity x165x
Heat Capacity (Cp) Heat capacity x165x
Nuclear Repulsion Energy   200  
HOMO-LUMO Energies HOMO energies   194  
Barriers to Internal Rotation internal rotation  13 
Geometries Cartesians  173  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  187 
Rotational Constants rotational constants  192 
Point Group  194 
Vibrations Vibrational Frequencies vibrations  193 
Vibrational Intensities  192 
Zero-point energies  193 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   161  
Dipole dipole x167x
Quadrupole quadrupole  160 
Polarizability polarizability  141 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   2 x