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

All data (experiment and calculated) in the CCCBDB for C5H12 (Butane, 2-methyl-)

Other names
1,1,2-Trimethylethane; 2-Methylbutane; Butane, 2-methyl-; Ethyldimethylmethane; Isoamylhydride; iso-C5H12; iso-Pentane; isopentane;
INChI
InChI=1/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3

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   206  
Energy 298.15K   177  
Atomization Enthalpy 298.15K x170x
Atomization Enthalpy 0K x176x
Entropy (298.15K) entropy x162x
Entropy at any temperature   162  
Integrated Heat Capacity integrated heat capacity x162x
Heat Capacity (Cp) Heat capacity x162x
Nuclear Repulsion Energy   193  
HOMO-LUMO Energies HOMO energies   75  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  169  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  182 
Rotational Constants rotational constants  188 
Point Group  192 
Vibrations Vibrational Frequencies vibrations  183 
Vibrational Intensities  182 
Zero-point energies  183 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole x162x
Quadrupole quadrupole  155 
Polarizability polarizability  139 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1