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

All data (experiment and calculated) in the CCCBDB for C5H10O (2H-Pyran, tetrahydro-)

Other names
2H-Pyran, tetrahydro-; Oxacyclohexane; Oxane; Pentamethylene oxide; Tetrahydro-2H-pyran; Tetrahydropyran; THP;
INChI
InChI=1/C5H10O/c1-2-4-6-5-3-1/h1-5H2

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   193  
Energy 298.15K   165  
Atomization Enthalpy 298.15K x159x
Atomization Enthalpy 0K  162 
Entropy (298.15K) entropy  151 
Entropy at any temperature   151  
Integrated Heat Capacity integrated heat capacity  151 
Heat Capacity (Cp) Heat capacity x151x
Nuclear Repulsion Energy   186  
HOMO-LUMO Energies HOMO energies   180  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  161  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  177 
Rotational Constants rotational constants  182 
Point Group  183 
Vibrations Vibrational Frequencies vibrations  179 
Vibrational Intensities  178 
Zero-point energies  179 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole x159x
Quadrupole quadrupole  154 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1