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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   272  
Energy 298.15K   243  
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   235  
HOMO-LUMO Energies HOMO energies   204  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  201  
Internal Coordinates bond lengths bond angles x201x
Products of moments of inertia moments of inertia  213 
Rotational Constants rotational constants  219 
Point Group  221 
Vibrations Vibrational Frequencies vibrations x218x
Vibrational Intensities  214 
Zero-point energies  218 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   166  
Dipole dipole x167x
Quadrupole quadrupole  163 
Polarizability polarizability  147 
Other results Spin   0  
Number of basis functions   8  
Diagnostics   5  
Conformations   1