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All data (experiment and calculated) in the CCCBDB for CH3CClCHCH3 (2-Butene, 2-chloro-, (Z)-)

1907021335
Other names
2-Butene, 1-chloro-, (Z)-; (Z)-2-chlorobut-2-ene;
INChI
InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3/b3-2-

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   214  
Energy 298.15K   203  
Atomization Enthalpy 298.15K x153x
Atomization Enthalpy 0K  155 
Entropy (298.15K) entropy  157 
Entropy at any temperature   157  
Integrated Heat Capacity integrated heat capacity  157 
Heat Capacity (Cp) Heat capacity  157 
Nuclear Repulsion Energy   200  
HOMO-LUMO Energies HOMO energies   200  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  186  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  196 
Rotational Constants rotational constants  201 
Point Group  201 
Vibrations Vibrational Frequencies vibrations  198 
Vibrational Intensities  208 
Zero-point energies  198 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Raman frequencies and intensities   0  
Electronic States Electronic states x 0  
Electrostatics Atom charges   167  
Dipole dipole  173 
Quadrupole quadrupole  167 
Polarizability polarizability  156 
Other results Spin   0  
Number of basis functions   6  
Conformations   1