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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   176  
Energy 298.15K   164  
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   169  
HOMO-LUMO Energies HOMO energies   162  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  145  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  161 
Rotational Constants rotational constants  165 
Point Group  166 
Vibrations Vibrational Frequencies vibrations  164 
Vibrational Intensities  163 
Zero-point energies  164 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole x148x
Quadrupole quadrupole  145 
Polarizability polarizability  127 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1