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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   179  
Energy 298.15K   168  
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   172  
HOMO-LUMO Energies HOMO energies   162  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  152  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  163 
Rotational Constants rotational constants  167 
Point Group  167 
Vibrations Vibrational Frequencies vibrations x168x
Vibrational Intensities  167 
Zero-point energies x168x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   140  
Dipole dipole  142 
Quadrupole quadrupole  139 
Polarizability polarizability  123 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1