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

All data (experiment and calculated) in the CCCBDB for C5H12 (Propane, 2,2-dimethyl-)

Other names
2,2-Dimethylpropane; 1,1,1-Trimethylethane; Neo-C5H12; Neopentane; Propane, 2,2-dimethyl-; tert-Pentane; Tetramethylcarbon; Tetramethylmethane; UN 1265; UN 2044;
INChI
InChI=1/C5H12/c1-5(2,3)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 x    
Energy 0K   201  
Energy 298.15K   176  
Atomization Enthalpy 298.15K x170x
Atomization Enthalpy 0K x178x
Entropy (298.15K) entropy x161x
Entropy at any temperature   161  
Integrated Heat Capacity integrated heat capacity x161x
Heat Capacity (Cp) Heat capacity x161x
Nuclear Repulsion Energy   183  
HOMO-LUMO Energies HOMO energies   175  
Barriers to Internal Rotation internal rotation  13 
Geometries Cartesians  163  
Internal Coordinates bond lengths bond angles x163x
Products of moments of inertia moments of inertia  180 
Rotational Constants rotational constants  185 
Point Group  186 
Vibrations Vibrational Frequencies vibrations x177x
Vibrational Intensities  176 
Zero-point energies x177x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   154  
Dipole dipole x157x
Quadrupole quadrupole  147 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   4  
Conformations   1