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

All data (experiment and calculated) in the CCCBDB for CH2CHCHClCH3 (1-Butene, 3-chloro-)

Other names
1-Methylallyl chloride; α-Methallyl chloride; α-Methylallyl chloride; γ-Chloro-α-butylene; 1-Butene, 3-chloro-; 2-Chloro-3-butene; 3-Chloro-1-butene; alpha-Methallyl chloride; alpha-Methylallyl chloride; gamma-Chloro-alpha-butylene; 3-chlorobut-1-ene;
INChI
InChI=1/C4H7Cl/c1-3-4(2)5/h3-4H,1H2,2H3

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   196  
Energy 298.15K   169  
Atomization Enthalpy 298.15K x162x
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   189  
HOMO-LUMO Energies HOMO energies   180  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  168  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  179 
Rotational Constants rotational constants  184 
Point Group  184 
Vibrations Vibrational Frequencies vibrations x183x
Vibrational Intensities  182 
Zero-point energies x183x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   150  
Dipole dipole  153 
Quadrupole quadrupole  148 
Polarizability polarizability  133 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1