return to home page

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

All data (experiment and calculated) in the CCCBDB for CH3OCl (methyl hypochlorite)

INChI
InChI=1S/CH3ClO/c1-3-2/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      
Enthalpy 0K enthalpy of formation      
Energy 0K   249  
Energy 298.15K   8  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   248  
HOMO-LUMO Energies HOMO energies   248  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x236  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia x230x
Rotational Constants rotational constants x236x
Point Group  249 
Vibrations Vibrational Frequencies vibrations  235 
Vibrational Intensities  223 
Zero-point energies  235 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   148  
Dipole dipole  148 
Quadrupole quadrupole  145 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   0  
Conformations   1