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

All data (experiment and calculated) in the CCCBDB for CH2C(CH3)CH3 (1-Propene, 2-methyl-)

Other names
1-Propene, 2-methyl-; γ-Butylene; 1,1-Dimethylethylene; 2-Methyl-1-propene; 2-Methylpropene; 2-Methylpropene-isobutylene; Isobutene; Isobutylene; iso-C4H8; Isopropylidenemethylene; Liquefied petroleum gas; Methylpropene; Propene, 2-methyl-; UN 1055; UN 1075; gamma-Butylene; 2-methylprop-1-ene;
INChI
InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3

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   254  
Energy 298.15K   222  
Atomization Enthalpy 298.15K x215x
Atomization Enthalpy 0K x216x
Entropy (298.15K) entropy x190x
Entropy at any temperature   190  
Integrated Heat Capacity integrated heat capacity x190x
Heat Capacity (Cp) Heat capacity x190x
Nuclear Repulsion Energy   217  
HOMO-LUMO Energies HOMO energies   210  
Barriers to Internal Rotation internal rotation  12 
Geometries Cartesians  188  
Internal Coordinates bond lengths bond angles x188x
Products of moments of inertia moments of inertia x204x
Rotational Constants rotational constants x209x
Point Group  209 
Vibrations Vibrational Frequencies vibrations x206x
Vibrational Intensities  203 
Zero-point energies  206 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   167  
Dipole dipole x170x
Quadrupole quadrupole  162 
Polarizability polarizability  144 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1