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

All data (experiment and calculated) in the CCCBDB for C3H5ClO (Oxirane, (chloromethyl)-)

Other names
2-(Chloromethyl)oxirane; α-Epichlorohydrin; γ-Chloropropylene oxide; 1,2-Epoxy-3-chloropropane; 1-Chloor-2,3-epoxy-propaan; 1-Chlor-2,3-epoxy-propan; 1-Chloro-2,3-Epoxypropane; 1-Cloro-2,3-epossipropano; 2,3-Epoxypropyl chloride; (Chloromethyl)ethylene oxide; (Chloromethyl)oxirane; (DL)-α-Epichlorohydrin; 3-Chloro-1,2-epoxypropane; 3-Chloro-1,2-propylene oxide; 3-Chloropropene-1,2-oxide; 3-Chloropropylene oxide; Alyl chloride oxide; Chloropropylene oxide; ECH; Epichloorhydrine; Epichlorhydrin; Epichlorhydrine; Epichlorohydrin; Epichlorohydryna; Epichlorophydrin; Epicloridrina; Glycerol epichlorhydrin; Glycerol epichlorohydrin; Glycidyl chloride; Oxirane, (chloromethyl)-; Oxirane, 2-(chloromethyl); Propane, 1-chloro-2,3-epoxy-; Rcra waste number U041; SKEkhG; UN 2023; alpha-Epichlorohydrin; gamma-Chloropropylene oxide;
INChI
InChI=1/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2

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   194  
Energy 298.15K   169  
Atomization Enthalpy 298.15K x163x
Atomization Enthalpy 0K  167 
Entropy (298.15K) entropy  165 
Entropy at any temperature   165  
Integrated Heat Capacity integrated heat capacity  165 
Heat Capacity (Cp) Heat capacity  164 
Nuclear Repulsion Energy   183  
HOMO-LUMO Energies HOMO energies   64  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  167  
Internal Coordinates bond lengths bond angles x167x
Products of moments of inertia moments of inertia  171 
Rotational Constants rotational constants  176 
Point Group  179 
Vibrations Vibrational Frequencies vibrations  177 
Vibrational Intensities  176 
Zero-point energies  177 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   148  
Dipole dipole  152 
Quadrupole quadrupole  147 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1