But-3-yn-1-ol

Molecule Viewer


Thermodynamics at 298.15 K and standard pressure


Enthalpy
PropertyValueUnit
Translational6.20kJ mol-1
Rotational3.72kJ mol-1
Vibrational241.09kJ mol-1
Total (Trans. + Rot. + Vib.)251.00kJ mol-1
Heat Capacity at Constant Pressure
PropertyValueUnit
Translational20.79J mol-1 K-1
Rotational12.47J mol-1 K-1
Vibrational58.97J mol-1 K-1
Total (Trans. + Rot. + Vib.)92.22J mol-1 K-1
Entropy
PropertyValueUnit
Translational161.74J mol-1 K-1
Rotational105.78J mol-1 K-1
Vibrational51.32J mol-1 K-1
Total (Trans. + Rot. + Vib.)318.84J mol-1 K-1
Other Properties
PropertyValueUnit
Heat of Formation-12.17kJ mol-1

Molecular Orbitals


Vibrational Frequencies


Vibration
Vectors
Balls
  • 1 69.16 cm-1 View
  • 2 185.80 cm-1 View
  • 3 190.02 cm-1 View
  • 4 387.36 cm-1 View
  • 5 411.14 cm-1 View
  • 6 542.44 cm-1 View
  • 7 798.05 cm-1 View
  • 8 851.84 cm-1 View
  • 9 862.08 cm-1 View
  • 10 982.73 cm-1 View
  • 11 1032.37 cm-1 View
  • 12 1046.38 cm-1 View
  • 13 1067.14 cm-1 View
  • 14 1123.06 cm-1 View
  • 15 1124.49 cm-1 View
  • 16 1252.90 cm-1 View
  • 17 1329.65 cm-1 View
  • 18 1367.74 cm-1 View
  • 19 1395.28 cm-1 View
  • 20 1416.78 cm-1 View
  • 21 2326.30 cm-1 View
  • 22 2919.69 cm-1 View
  • 23 2948.99 cm-1 View
  • 24 2979.05 cm-1 View
  • 25 3021.46 cm-1 View
  • 26 3360.39 cm-1 View
  • 27 3909.78 cm-1 View

Aqueous Solvation Energy at 298.15 K


Surface
Dipole
Translucent Molecule
PropertyValueUnit
Total Solvation Energy1.08kJ mol-1
Polar Solvation Energy-12.99kJ mol-1
Nonpolar Solvation Energy14.04kJ mol-1
Surface Area95.22Å2
Charge of Molecule0
Dipole1.55Debye