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

All data (experiment and calculated) in the CCCBDB for CH3CHCHCH3 (2-Butene, (E)-)

Other names
2-Butene, (E)-; (E)-2-Butene; (E)-2-C4H8; 2-trans-Butene; trans-1,2-Dimethylethylene; trans-2-Butene; trans-Butene; butene; 2-butene; (E)-but-2-ene;
INChI
InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+

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      
Energy 0K   253  
Energy 298.15K   242  
Atomization Enthalpy 298.15K x233x
Atomization Enthalpy 0K  233 
Entropy (298.15K) entropy x206x
Entropy at any temperature   206  
Integrated Heat Capacity integrated heat capacity x206x
Heat Capacity (Cp) Heat capacity x204x
Nuclear Repulsion Energy   216  
HOMO-LUMO Energies HOMO energies   186  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  185  
Internal Coordinates bond lengths bond angles x185x
Products of moments of inertia moments of inertia  196 
Rotational Constants rotational constants  201 
Point Group  202 
Vibrations Vibrational Frequencies vibrations x202x
Vibrational Intensities  198 
Zero-point energies  202 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole x155x
Quadrupole quadrupole  153 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   5  
Conformations   1