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

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

Other names
2-Butene, (Z)-; (Z)-2-Butene; (Z)-2-C4H8; cis-1,2-Dimethylethylene; cis-2-Butene; cis-Butene; cis-Butylene; Dimethylethylene; butene; 2-butene; (Z)-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   251  
Energy 298.15K   239  
Atomization Enthalpy 298.15K x231x
Atomization Enthalpy 0K  231 
Entropy (298.15K) entropy x205x
Entropy at any temperature   205  
Integrated Heat Capacity integrated heat capacity x205x
Heat Capacity (Cp) Heat capacity x203x
Nuclear Repulsion Energy   215  
HOMO-LUMO Energies HOMO energies   188  
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 x196x
Rotational Constants rotational constants x199x
Point Group  201 
Vibrations Vibrational Frequencies vibrations x201x
Vibrational Intensities  198 
Zero-point energies  201 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   157  
Dipole dipole x155x
Quadrupole quadrupole  153 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   5  
Conformations   1