return to home page

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

All data (experiment and calculated) in the CCCBDB for C3H7OC3H7 (di-n-propyl ether)

Other names
Propyl ether; Dipropyl ether; n-Propyl ether; 1-Propoxypropane; Propane, 1,1'-oxybis-;
INChI
InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3

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      
Energy 0K   498  
Energy 298.15K   14  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   498  
HOMO-LUMO Energies HOMO energies   271  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  497  
Internal Coordinates bond lengths bond angles  497 
Products of moments of inertia moments of inertia  474 
Rotational Constants rotational constants  488 
Point Group  500 
Vibrations Vibrational Frequencies vibrations  486 
Vibrational Intensities  486 
Zero-point energies  486 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   342  
Dipole dipole x450x
Quadrupole quadrupole  400 
Polarizability polarizability  342 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   0  
Conformations   2 x