return to home page

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   191  
Energy 298.15K   168  
Atomization Enthalpy 298.15K x162x
Atomization Enthalpy 0K  169 
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   176  
Barriers to Internal Rotation internal rotation x11x
Geometries Cartesians  165  
Internal Coordinates bond lengths bond angles x165x
Products of moments of inertia moments of inertia  174 
Rotational Constants rotational constants  179 
Point Group  179 
Vibrations Vibrational Frequencies vibrations x179x
Vibrational Intensities  178 
Zero-point energies x179x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   152  
Dipole dipole  154 
Quadrupole quadrupole  151 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   2 x