National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   264  
Energy 298.15K   194  
Atomization Enthalpy 298.15K x187x
Atomization Enthalpy 0K x191x
Entropy (298.15K) entropy x177x
Entropy at any temperature   177  
Integrated Heat Capacity integrated heat capacity  177 
Heat Capacity (Cp) Heat capacity x177x
Nuclear Repulsion Energy   233  
HOMO-LUMO Energies HOMO energies   224  
Barriers to Internal Rotation internal rotation  375 
Geometries Cartesians x214  
Internal Coordinates bond lengths bond angles x214x
Products of moments of inertia moments of inertia x220x
Rotational Constants rotational constants x224x
Point Group  226 
Vibrations Vibrational Frequencies vibrations x3330x
Vibrational Intensities  237 
Zero-point energies x222x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   169  
Dipole dipole x194x
Quadrupole quadrupole  177 
Polarizability polarizability  158 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36