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

All data (experiment and calculated) in the CCCBDB for CH2CClCH2CH3 (1-Butene, 2-chloro-)

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

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   192  
Energy 298.15K   168  
Atomization Enthalpy 298.15K x163x
Atomization Enthalpy 0K  166 
Entropy (298.15K) entropy  166 
Entropy at any temperature   166  
Integrated Heat Capacity integrated heat capacity  166 
Heat Capacity (Cp) Heat capacity  166 
Nuclear Repulsion Energy   183  
HOMO-LUMO Energies HOMO energies   178  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  166  
Internal Coordinates bond lengths bond angles  166 
Products of moments of inertia moments of inertia  174 
Rotational Constants rotational constants  179 
Point Group  179 
Vibrations Vibrational Frequencies vibrations  179 
Vibrational Intensities  178 
Zero-point energies  179 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   149  
Dipole dipole  151 
Quadrupole quadrupole  146 
Polarizability polarizability  132 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1