return to home page

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

All data (experiment and calculated) in the CCCBDB for CH3COCl (Acetyl Chloride)

Other names
Acetic acid chloride; Acetic chloride; Acetyl chloride; Ethanoyl chloride; Rcra waste number U006; UN 1717;
INChI
InChI=1/C2H3ClO/c1-2(3)4/h1H3

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 x    
Energy 0K   241  
Energy 298.15K   205  
Atomization Enthalpy 298.15K x198x
Atomization Enthalpy 0K x203x
Entropy (298.15K) entropy x188x
Entropy at any temperature   188  
Integrated Heat Capacity integrated heat capacity  188 
Heat Capacity (Cp) Heat capacity x188x
Nuclear Repulsion Energy   212  
HOMO-LUMO Energies HOMO energies   201  
Barriers to Internal Rotation internal rotation  15 
Geometries Cartesians x191  
Internal Coordinates bond lengths bond angles x191x
Products of moments of inertia moments of inertia x196x
Rotational Constants rotational constants x201x
Point Group  204 
Vibrations Vibrational Frequencies vibrations x200x
Vibrational Intensities  198 
Zero-point energies x200x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   159  
Dipole dipole x164x
Quadrupole quadrupole  157 
Polarizability polarizability  140 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1