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

1907021335
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; Solvent ether; ether;
INChI
InChI=1S/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   230  
Energy 298.15K   225  
Atomization Enthalpy 298.15K x157x
Atomization Enthalpy 0K x161x
Entropy (298.15K) entropy x154x
Entropy at any temperature   154  
Integrated Heat Capacity integrated heat capacity x154x
Heat Capacity (Cp) Heat capacity x154x
Nuclear Repulsion Energy   219  
HOMO-LUMO Energies HOMO energies   219  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x197  
Internal Coordinates bond lengths bond angles x196x
Products of moments of inertia moments of inertia  215 
Rotational Constants rotational constants  220 
Point Group  220 
Vibrations Vibrational Frequencies vibrations fun. 219x
Vibrational Intensities  628 
Zero-point energies x219x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Raman frequencies and intensities   7  
Electronic States Electronic states x 0  
Electrostatics Atom charges   183  
Dipole dipole x195x
Quadrupole quadrupole  134 
Polarizability polarizability x173x
Other results Spin   0  
Number of basis functions   5  
Conformations   1