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Experimental data for C4H8O (Furan, tetrahydro-)

22 02 02 11 45
Other names
Butane α,δ-oxide; Butane, 1,4-epoxy-; Butylene Oxide; Cyclotetramethylene oxide; Diethylene oxide; Furan, tetrahydro-; Furanidine; Hydrofuran; Oxacyclopentane; Oxolane; Tetrahydrofuraan; Tetrahydrofuran; Tetrahydrofuranne; Tetraidrofurano; Tetramethylene oxide; THF;
INChI INChIKey SMILES IUPAC name
InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2 WYURNTSHIVDZCO-UHFFFAOYSA-N O1CCCC1 Tetrahydrofuran
State Conformation
1A' CS
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
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
1 A 2962   1993Cad/Gal:7844      
2 A 2941   1993Cad/Gal:7844      
3 A 2913   1993Cad/Gal:7844      
4 A 2875   1993Cad/Gal:7844      
5 A 1488   1993Cad/Gal:7844      
6 A 1462   1993Cad/Gal:7844      
7 A 1365   1993Cad/Gal:7844      
8 A 1308   1993Cad/Gal:7844      
9 A 1227   1993Cad/Gal:7844      
10 A 1178   1993Cad/Gal:7844      
11 A 1142   1993Cad/Gal:7844      
12 A 1029   1993Cad/Gal:7844      
13 A 919   1993Cad/Gal:7844      
14 A 895   1993Cad/Gal:7844      
15 A 840   1993Cad/Gal:7844      
16 A 657   1993Cad/Gal:7844      
17 A 286   1993Cad/Gal:7844      
18 B 2972   1993Cad/Gal:7844      
19 B 2934   1993Cad/Gal:7844      
20 B 2912   1993Cad/Gal:7844      
21 B 2858   1993Cad/Gal:7844      
22 B 1477   1993Cad/Gal:7844      
23 B 1450   1993Cad/Gal:7844      
24 B 1334   1993Cad/Gal:7844      
25 B 1292   1993Cad/Gal:7844      
26 B 1244   1993Cad/Gal:7844      
27 B 1162   1993Cad/Gal:7844      
28 B 1070   1993Cad/Gal:7844      
29 B 955   1993Cad/Gal:7844      
30 B 910   1993Cad/Gal:7844      
31 B 865   1993Cad/Gal:7844      
32 B 591   1993Cad/Gal:7844      
33 B 137   1993Cad/Gal:7844      

Calculated vibrational frequencies for C4H8O (Furan, 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 C4H8O (Furan, tetrahydro-).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Furan, tetrahydro-

Point Group C2


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

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C4H8O (Furan, 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 8
C-C 3
C-O 2

Connectivity
Atom 1 Atom 2
O1 C2
O1 C3
C2 C4
C2 H6
C2 H7
C3 C5
C3 H8
C3 H9
C4 C5
C4 H10
C4 H11
C5 H12
C5 H13
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'
0 1   1A
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' Cs False           Cs 2 3
1 2 1A C2 True       1.630 NSRDS-NBS10 DT C2 1 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 C4H8O (Furan, 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' Cs False       Cs 2 3
1 2 1A C2 True       C2 1 3

Calculated electric quadrupole moments for C4H8O (Furan, tetrahydro-).

References
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squib reference DOI
1993Cad/Gal:7844 Cadioli, Gallinella, Coulombeau, Jobic, and Berthier. Geometric Structure and Vibrational Spectrum of Tetrahydrofuran. J. Phys. Chem. Vol. 97. # 30. pgs. 7844-7856. 10.1021/j100132a010
NSRDS-NBS10 R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967 10.6028/NBS.NSRDS.10

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