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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Experimental > One molecule all properties | |
| 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 |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|
| A | B | C | reference | comment |
|---|
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| amu3Å6 | 0 | gm3 cm6 | ||
Point Group C2
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| Atom | x (Å) | y (Å) | z (Å) |
|---|
Bond descriptions
| Bond Type | Count |
|---|---|
| H-C | 8 |
| C-C | 3 |
| C-O | 2 |
| 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 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1A' | |
| 0 | 1 | 1A |
| 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 | |||
| 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 | |||||
| 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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