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MoleculesSolids
  • 3D structure: Jmol
  • Molecular Properties
  • Images

Related Molecules

  • HCCH
    Ethyne
  • C4H6
    But-1-yne
  • C4H6
    But-2-yne
  • C3H4
    Propyne
  • C4H4Cl2
    1,4-dichlorobut-2-yne
  • C4H6O2
    But-2-yne-1,4-diol
Propyne C3H4
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Display







Molecular Electrostatic Potential (MEP)

Molecular Vibrations

IR spectrum

Click on an IR absorption to see the vibration in the molecular structure.

Symmetry Elements for Point Group C3v

Molecular Orbitals

Smiles: C(#C)C
Mol. Weight: 40.064
IUPAC name: prop-1-yne
Charge: 0
InChi: 1S/C3H4/c1-3-2/h1H,2H3
Link to:Pubchem CID:6335

Additional Information

The molecular structure has been optimized at the B3LYP/6-31g* level of theory. Charges used for electrostatic maps are computed using the NBO method. The molecular vibrations are the eigenvectors of the Hessian of the potential.

The symmetry group was detected using Serguei Patchkovskii's code (http://www.cobalt.chem.ucalgary.ca/ps/symmetry/)

Most of the Jmol drawing capabilities (Symmetry, Electrostatic Maps, Vibrations and others) are developed by Bob Hanson and the Jmol community of developers.