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

All data (experiment and calculated) in the CCCBDB for C4H10O (Ethoxy ethane)

Other names
1,1'-Oxybisethane; 3-Oxapentane; Aether; Anaesthetic ether; Anesthesia ether; Anesthetic ether; Diaethylaether; Diethyl ether; Diethyl oxide; Dwuetylowy eter; Etere etilico; Ethane, 1,1'-oxybis-; Ether ethylique; Ether, ethyl; Ethoxyethane; Ethyl ether; Ethyl ether, tech.; Ethyl oxide; Oxyde d'ethyle; Pronarcol; Rcra waste number U117; Solvent ether; UN 1155; ether;
INChI
InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3

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   204  
Energy 298.15K   172  
Atomization Enthalpy 298.15K x167x
Atomization Enthalpy 0K x171x
Entropy (298.15K) entropy x165x
Entropy at any temperature   165  
Integrated Heat Capacity integrated heat capacity x165x
Heat Capacity (Cp) Heat capacity x165x
Nuclear Repulsion Energy   196  
HOMO-LUMO Energies HOMO energies   191  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x170  
Internal Coordinates bond lengths bond angles x170x
Products of moments of inertia moments of inertia  188 
Rotational Constants rotational constants  193 
Point Group  193 
Vibrations Vibrational Frequencies vibrations  193 
Vibrational Intensities  192 
Zero-point energies  193 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   157  
Dipole dipole x165x
Quadrupole quadrupole  104 
Polarizability polarizability  139 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1