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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   179  
Energy 298.15K   168  
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   168  
HOMO-LUMO Energies HOMO energies   52  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  153  
Internal Coordinates bond lengths bond angles x153x
Products of moments of inertia moments of inertia  159 
Rotational Constants rotational constants  163 
Point Group  164 
Vibrations Vibrational Frequencies vibrations  164 
Vibrational Intensities  163 
Zero-point energies  164 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   140  
Dipole dipole  143 
Quadrupole quadrupole  140 
Polarizability polarizability  122 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1