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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   273  
Energy 298.15K   240  
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   237  
HOMO-LUMO Energies HOMO energies   209  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  204  
Internal Coordinates bond lengths bond angles x204x
Products of moments of inertia moments of inertia x216x
Rotational Constants rotational constants x220x
Point Group  223 
Vibrations Vibrational Frequencies vibrations x220x
Vibrational Intensities  217 
Zero-point energies  220 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   168  
Dipole dipole x171x
Quadrupole quadrupole  167 
Polarizability polarizability  146 
Other results Spin   0  
Number of basis functions   7  
Diagnostics   5  
Conformations   1