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Experimental data for C5H6O (2-methylfuran)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3 VQKFNUFAXTZWDK-UHFFFAOYSA-N CC1=[CH]=[CH]=CO1
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
Heat Capacity (298.15K) heat capacity 89.66   J K-1 mol-1 webbook
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

Calculated vibrational frequencies for C5H6O (2-methylfuran).
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 C5H6O (2-methylfuran).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of 2-methylfuran

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 C5H6O (2-methylfuran).

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 2
C-O 2

Connectivity
Atom 1 Atom 2
O1 C2
O1 C3
C2 C4
C2 C6
C3 C5
C3 H7
C4 C5
C4 H8
C5 H9
C6 H10
C6 H11
C6 H12
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A
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