return to home page

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

All data (experiment and calculated) in the CCCBDB for C5H8 (1,3-Butadiene, 2-methyl-)

Other names
1,3-Butadiene, 2-methyl-; β-Methylbivinyl; 2-Methyl-1,3-butadiene; 2-Methylbuta-1,3-diene; 2-Methylbutadiene; Isopentadiene; Isoprene; Isoprene, inhibited; UN 1218; beta-Methylbivinyl;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   198  
Energy 298.15K   167  
Atomization Enthalpy 298.15K x161x
Atomization Enthalpy 0K x164x
Entropy (298.15K) entropy x157x
Entropy at any temperature   157  
Integrated Heat Capacity integrated heat capacity x157x
Heat Capacity (Cp) Heat capacity x156x
Nuclear Repulsion Energy   192  
HOMO-LUMO Energies HOMO energies   186  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x164  
Internal Coordinates bond lengths bond angles x164x
Products of moments of inertia moments of inertia x181x
Rotational Constants rotational constants x185x
Point Group  185 
Vibrations Vibrational Frequencies vibrations x186x
Vibrational Intensities  186 
Zero-point energies  186 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   154  
Dipole dipole x159x
Quadrupole quadrupole x154x
Polarizability polarizability  134 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1