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Experimental data for C5H10O (2H-Pyran, tetrahydro-)

22 02 02 11 45
Other names
2H-Pyran, tetrahydro-; Oxacyclohexane; Oxane; Pentamethylene oxide; Tetrahydro-2H-pyran; Tetrahydropyran; THP;
INChI INChIKey SMILES IUPAC name
InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2 DHXVGJBLRPWPCS-UHFFFAOYSA-N C1CCCCO1 Tetrahydro-2H-pyran
State Conformation
1A' C1
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation -223.84 1.00 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   1.00 kJ mol-1 webbook
Entropy (298.15K) entropy     J K-1 mol-1  
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity     kJ mol-1  
Heat Capacity (298.15K) heat capacity 99.10   J K-1 mol-1 webbook
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference

Calculated vibrational frequencies for C5H10O (2H-Pyran, tetrahydro-).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook here.
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
       

Calculated rotational constants for C5H10O (2H-Pyran, tetrahydro-).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of 2H-Pyran, tetrahydro-

Point Group Cs


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCH 1.116   2 3 1987Kuchitsu(II/15)
rCO 1.420   1 7 1987Kuchitsu(II/15)
rCC 1.531   2 5 1987Kuchitsu(II/15)
aHCH 109.4 3 2 4 1987Kuchitsu(II/15)
aCOC 112.3 7 1 8 1987Kuchitsu(II/15)
aCCC 109.6 5 2 6 1987Kuchitsu(II/15) opposide O
aCCO 112 1 7 6 1987Kuchitsu(II/15)
aCCC 110 2 6 7 1987Kuchitsu(II/15) from C with O
dCCCO 56.1 1 8 5 2 1987Kuchitsu(II/15)
dCCCC 53 6 2 5 8 1987Kuchitsu(II/15)
dCOCC 59.3 6 7 1 8 1987Kuchitsu(II/15)

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C5H10O (2H-Pyran, tetrahydro-).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 10
C-C 4
C-O 2

Connectivity
Atom 1 Atom 2
O1 C7
O1 C8
C2 H3
C2 H4
C2 C5
C2 C6
C5 C8
C5 H9
C5 H11
C6 C7
C6 H10
C6 H12
C7 H13
C7 H15
C8 H14
C8 H16
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
9.250 0.010 9.570   webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A' C1 True       1.740 1974Hel/Hel(II/6) μa=1.53± 0.02 μb=0.82± 0.02 Cs 2 3
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for C5H10O (2H-Pyran, tetrahydro-).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1A' C1 True       Cs 2 3

Calculated electric quadrupole moments for C5H10O (2H-Pyran, tetrahydro-).
References
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squib reference DOI
1974Hel/Hel(II/6) Hellwege, KH and AM Hellwege (eds.). Landolt-Bornstein: Group II: Volume 6 Molecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy Springer-Verlag. Berlin. 1974. 10.1007/b19951 
1987Kuchitsu(II/15) Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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