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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 |
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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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