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

All data (experiment and calculated) in the CCCBDB for CH3CH2CH2CH3 (Butane)

Other names
Butane; Butanen; Butani; Diethyl; Freon 600; Liquefied petroleum gas; LPG; Methylethylmethane; n-Butane; n-C4H10; UN 1011; UN 1075;
INChI
InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3

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   447  
Energy 298.15K   230  
Atomization Enthalpy 298.15K x220x
Atomization Enthalpy 0K x389x
Entropy (298.15K) entropy x187x
Entropy at any temperature   187  
Integrated Heat Capacity integrated heat capacity x187x
Heat Capacity (Cp) Heat capacity x187x
Nuclear Repulsion Energy   414  
HOMO-LUMO Energies HOMO energies   405  
Barriers to Internal Rotation internal rotation x30x
Geometries Cartesians  385  
Internal Coordinates bond lengths bond angles x385x
Products of moments of inertia moments of inertia  392 
Rotational Constants rotational constants  405 
Point Group  405 
Vibrations Vibrational Frequencies vibrations x411x
Vibrational Intensities  409 
Zero-point energies x411x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   294  
Dipole dipole  292 
Quadrupole quadrupole  285 
Polarizability polarizability x272x
Other results Spin   0  
Number of basis functions   8  
Diagnostics   5  
Conformations   2 x