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Experimental data for C4H6O (Furan, 2,3-dihydro-)

22 02 02 11 45
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
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 -75.00   kJ mol-1 1992Dor:9
Hfg(0K) enthalpy of formation     kJ mol-1 1992Dor:9
Entropy (298.15K) entropy 292.57   J K-1 mol-1 1992Dor:9
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 14.18   kJ mol-1 1992Dor:9
Heat Capacity (298.15K) heat capacity 74.23   J K-1 mol-1 1992Dor:9
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' 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      

vibrational zero-point energy: 19754.6 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C4H6O (Furan, 2,3-dihydro-).
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 C4H6O (Furan, 2,3-dihydro-).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Furan, 2,3-dihydro-

Point Group C1


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 C4H6O (Furan, 2,3-dihydro-).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 6
C-C 2
C=C 1
C-O 2

Connectivity
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
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
         
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           C1 3 5
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 C4H6O (Furan, 2,3-dihydro-).
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       C1 3 5

Calculated electric quadrupole moments for C4H6O (Furan, 2,3-dihydro-).

References
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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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