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

All data (experiment and calculated) in the CCCBDB for CH2ClCH2CH2CH3 (Butane, 1-chloro-)

Other names
1-Chlorobutane; Butane, 1-chloro-; Butyl chloride; Chlorure de butyle; NBC wormer; n-Butyl chloride; n-C4H9Cl; NCI-C06155; n-Propylcarbinyl chloride; Sure Shot; UN 1127;
INChI
InChI=1/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3

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   196  
Energy 298.15K   170  
Atomization Enthalpy 298.15K x164x
Atomization Enthalpy 0K  165 
Entropy (298.15K) entropy  167 
Entropy at any temperature   167  
Integrated Heat Capacity integrated heat capacity  167 
Heat Capacity (Cp) Heat capacity x166x
Nuclear Repulsion Energy   189  
HOMO-LUMO Energies HOMO energies   182  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  170  
Internal Coordinates bond lengths bond angles x170x
Products of moments of inertia moments of inertia  177 
Rotational Constants rotational constants  182 
Point Group  183 
Vibrations Vibrational Frequencies vibrations  182 
Vibrational Intensities  181 
Zero-point energies  182 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   148  
Dipole dipole x154x
Quadrupole quadrupole  149 
Polarizability polarizability  133 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1