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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   296  
Energy 298.15K   263  
Atomization Enthalpy 298.15K x252x
Atomization Enthalpy 0K x253x
Entropy (298.15K) entropy x222x
Entropy at any temperature   222  
Integrated Heat Capacity integrated heat capacity x222x
Heat Capacity (Cp) Heat capacity x222x
Nuclear Repulsion Energy   251  
HOMO-LUMO Energies HOMO energies   246  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x210  
Internal Coordinates bond lengths bond angles x210x
Products of moments of inertia moments of inertia x227x
Rotational Constants rotational constants x232x
Point Group  233 
Vibrations Vibrational Frequencies vibrations x230x
Vibrational Intensities  220 
Zero-point energies x230x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   185  
Dipole dipole x179x
Quadrupole quadrupole x173x
Polarizability polarizability  153 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1