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

All data (experiment and calculated) in the CCCBDB for CH2CCHCH3 (1,2-Butadiene)

Other names
1,2-Butadiene; Allene, methyl-; Methylallene; buta-1,2-diene;
INChI
InChI=1/C4H6/c1-3-4-2/h4H,1H2,2H3

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   259  
Energy 298.15K   227  
Atomization Enthalpy 298.15K x220x
Atomization Enthalpy 0K x220x
Entropy (298.15K) entropy x175x
Entropy at any temperature   175  
Integrated Heat Capacity integrated heat capacity x175x
Heat Capacity (Cp) Heat capacity x175x
Nuclear Repulsion Energy   211  
HOMO-LUMO Energies HOMO energies   211  
Barriers to Internal Rotation internal rotation  15 
Geometries Cartesians  187  
Internal Coordinates bond lengths bond angles x187x
Products of moments of inertia moments of inertia x204x
Rotational Constants rotational constants x208x
Point Group  209 
Vibrations Vibrational Frequencies vibrations x201x
Vibrational Intensities  199 
Zero-point energies  201 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   167  
Dipole dipole x170x
Quadrupole quadrupole  161 
Polarizability polarizability  144 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1