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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 |
|---|
| 2,3-Dihydrofuran; 4,5-Dihydrofuran; Furan, 2,3-dihydro-; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/C4H6O/c1-2-4-5-3-1/h1,3H,2,4H2 | JKTCBAGSMQIFNL-UHFFFAOYSA-N | O1CCC=C1 | 2,3-Dihydrofuran |
| State | Conformation |
|---|---|
| 1A | C1 |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-75.00 | kJ mol-1 | 1992Dor:9 | ||
Hfg(0K) ![]() |
kJ mol-1 | 1992Dor:9 | |||
Entropy (298.15K) ![]() |
292.57 | J K-1 mol-1 | 1992Dor:9 | ||
Integrated Heat Capacity (0 to 298.15K) ![]() |
14.18 | kJ mol-1 | 1992Dor:9 | ||
Heat Capacity (298.15K) ![]() |
74.23 | J K-1 mol-1 | 1992Dor:9 |
| Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
|---|---|---|---|---|---|---|---|---|---|
| Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
| 1 | A' | 3122 | 1994Klo/Col:1725 | ||||||
| 2 | A' | 3110 | 1994Klo/Col:1725 | ||||||
| 3 | A' | 2905 | 1994Klo/Col:1725 | ||||||
| 4 | A' | 2875 | 1994Klo/Col:1725 | ||||||
| 5 | A' | 1625 | 1994Klo/Col:1725 | ||||||
| 6 | A' | 1482 | 1994Klo/Col:1725 | ||||||
| 7 | A' | 1459 | 1994Klo/Col:1725 | ||||||
| 8 | A' | 1378 | 1994Klo/Col:1725 | ||||||
| 9 | A' | 1305 | 1994Klo/Col:1725 | ||||||
| 10 | A' | 1282 | 1994Klo/Col:1725 | ||||||
| 11 | A' | 1141 | 1994Klo/Col:1725 | ||||||
| 12 | A' | 1066 | 1994Klo/Col:1725 | ||||||
| 13 | A' | 995 | 1994Klo/Col:1725 | ||||||
| 14 | A' | 929 | 1994Klo/Col:1725 | ||||||
| 15 | A' | 918 | 1994Klo/Col:1725 | ||||||
| 16 | A' | 828 | 1994Klo/Col:1725 | ||||||
| 17 | A' | 674 | 1994Klo/Col:1725 | ||||||
| 18 | A" | 2977 | 1994Klo/Col:1725 | ||||||
| 19 | A" | 2935 | 1994Klo/Col:1725 | ||||||
| 20 | A" | 1220 | 1994Klo/Col:1725 | ||||||
| 21 | A" | 1192 | 1994Klo/Col:1725 | ||||||
| 22 | A" | 1061 | 1994Klo/Col:1725 | ||||||
| 23 | A" | 885 | 1994Klo/Col:1725 | ||||||
| 24 | A" | 842 | 1994Klo/Col:1725 | ||||||
| 25 | A" | 705 | 1994Klo/Col:1725 | ||||||
| 26 | A" | 448 | 1994Klo/Col:1725 | ||||||
| 27 | A" | 150 | 1994Klo/Col:1725 | ||||||
| A | B | C | reference | comment |
|---|---|---|---|---|
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| amu3Å6 | 0 | gm3 cm6 | ||
Point Group C1
| 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 | 6 |
| C-C | 2 |
| C=C | 1 |
| C-O | 2 |
| Atom 1 | Atom 2 |
|---|---|
| H1 | C2 |
| C2 | C4 |
| C2 | C8 |
| H3 | C4 |
| C4 | O5 |
| O5 | C11 |
| H6 | C8 |
| H7 | C8 |
| C8 | C11 |
| H9 | C11 |
| H10 | C11 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1A |
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
|---|---|---|---|---|
| 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 | C1 | 3 | 5 | ||||||
| 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 | C1 | 3 | 5 | |||||
| squib | reference | DOI |
|---|---|---|
| 1992Dor:9 | OV Dorofeeva "Ideal Gas thermodynamic properties of oxygen heterocyclic compounds Part 1. Three-membered, four-membered, and five-membered rings" Thermochimica Acta 194 (1992) 9-46 | 10.1016/0040-6031(92)80002-E |
| 1994Klo/Col:1725 | Klots and Collier. Vibrational assignment and analysis for 2,3-dihydrofuran and 2,5-dihydrofuran. Spectrochimica Acta. Vol. 50A. #10. pgs. 1725-1748. | 10.1016/0584-8539(94)80178-9 |
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