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

All data (experiment and calculated) in the CCCBDB for CH2ClCHCHCH3 (2-Butene, 1-chloro-)

Other names
α-Chloro-β-butylene; γ-Methallyl chloride; γ-Methylallyl chloride; 1-Chloro-2-butene; 2-Butene, 1-chloro-; 2-Butenyl chloride; Crotyl chloride; alpha-Chloro-beta-butylene; gamma-Methallyl chloride; gamma-Methylallyl chloride; (E)-1-chlorobut-2-ene;
INChI
InChI=1/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3

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   209  
Energy 298.15K   171  
Atomization Enthalpy 298.15K x162x
Atomization Enthalpy 0K  168 
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   202  
HOMO-LUMO Energies HOMO energies   196  
Barriers to Internal Rotation internal rotation x11x
Geometries Cartesians  183  
Internal Coordinates bond lengths bond angles x183x
Products of moments of inertia moments of inertia  190 
Rotational Constants rotational constants  198 
Point Group  198 
Vibrations Vibrational Frequencies vibrations x195x
Vibrational Intensities  194 
Zero-point energies x195x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   163  
Dipole dipole  165 
Quadrupole quadrupole  161 
Polarizability polarizability  147 
Other results Spin   0  
Number of basis functions   7  
Diagnostics   4  
Conformations   2 x