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

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

Other names
2-Methoxy-2-methylpropane; 2-Methyl-2-methoxypropane; Ether, tert-butyl methyl; Methyl 1,1-dimethylethyl ether; Methyl t-butyl ether; Methyl tert-butyl ether; MTBE; Propane, 2-methoxy-2-methyl-; tert-Butyl methyl ether; tert-C4H9OCH3; UN 2398; ether;
INChI
InChI=1/C5H12O/c1-5(2,3)6-4/h1-4H3

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   189  
Energy 298.15K   165  
Atomization Enthalpy 298.15K x159x
Atomization Enthalpy 0K  160 
Entropy (298.15K) entropy  151 
Entropy at any temperature   151  
Integrated Heat Capacity integrated heat capacity  151 
Heat Capacity (Cp) Heat capacity  151 
Nuclear Repulsion Energy   182  
HOMO-LUMO Energies HOMO energies   175  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  157  
Internal Coordinates bond lengths bond angles  157 
Products of moments of inertia moments of inertia  173 
Rotational Constants rotational constants  178 
Point Group  179 
Vibrations Vibrational Frequencies vibrations  176 
Vibrational Intensities  175 
Zero-point energies  176 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   153  
Dipole dipole  155 
Quadrupole quadrupole  150 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1