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Experimental data for C5H5NO (2(1H)-Pyridinone)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) UBQKCCHYAOITMY-UHFFFAOYSA-N O=C1C=CC=CN1
InChI=1/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)/f/h6H UBQKCCHYAOITMY-BRMMOCHJNA-N O=C1C=CC=CN1
State Conformation
1A' CS
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
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 C5H5NO (2(1H)-Pyridinone).
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 C5H5NO (2(1H)-Pyridinone).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of 2(1H)-Pyridinone

Point Group Cs


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 C5H5NO (2(1H)-Pyridinone).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-C 2
C=C 2
C-N 2
C=O 1
H-C 4
H-N 1
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