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

All data (experiment and calculated) in the CCCBDB for C2H4O (Ethylene oxide)

Other names
α,β-Oxidoethane; 1,2-Epoxyaethan; 1,2-Epoxyethane; Aethylenoxid; Amprolene; Anprolene; Anproline; Dihydrooxirene; Dimethylene oxide; E.O.; ENT-26263; Epoxyethane; Ethene oxide; Ethox; Ethyleenoxide; Ethylene oxide; ETO; Etylenu tlenek; FEMA No. 2433; Merpol; NCI-C50088; Oxacyclopropane; Oxane; Oxidoethane; Oxiraan; Oxiran; Oxirane; Oxirene, Dihydro-; Oxyfume; Oxyfume 12; Rcra waste number U115; Sterilizing gas ethylene oxide 100%; T-Gas; UN 1040; alpha,beta-Oxidoethane;
INChI
InChI=1/C2H4O/c1-2-3-1/h1-2H2

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 x    
Energy 0K   275  
Energy 298.15K   262  
Atomization Enthalpy 298.15K x252x
Atomization Enthalpy 0K x253x
Entropy (298.15K) entropy x223x
Entropy at any temperature   223  
Integrated Heat Capacity integrated heat capacity x222x
Heat Capacity (Cp) Heat capacity x222x
Nuclear Repulsion Energy   230  
HOMO-LUMO Energies HOMO energies   224  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x190  
Internal Coordinates bond lengths bond angles x190x
Products of moments of inertia moments of inertia x207x
Rotational Constants rotational constants x211x
Point Group  212 
Vibrations Vibrational Frequencies vibrations x210x
Vibrational Intensities  200 
Zero-point energies x210x
Vibrational scaling factors x
Anharmonic frequencies and constants   4  
Electronic States Electronic states x 0  
Electrostatics Atom charges   175  
Dipole dipole x164x
Quadrupole quadrupole x160x
Polarizability polarizability  143 
Other results Spin   0  
Number of basis functions   30  
Diagnostics   5  
Conformations   1