Acetonitrile

Molecule Viewer


Thermodynamics at 298.15 K and standard pressure


Enthalpy
PropertyValueUnit
Translational6.20kJ mol-1
Rotational3.72kJ mol-1
Vibrational119.86kJ mol-1
Total (Trans. + Rot. + Vib.)129.78kJ mol-1
Heat Capacity at Constant Pressure
PropertyValueUnit
Translational20.79J mol-1 K-1
Rotational12.47J mol-1 K-1
Vibrational18.07J mol-1 K-1
Total (Trans. + Rot. + Vib.)51.33J mol-1 K-1
Entropy
PropertyValueUnit
Translational155.07J mol-1 K-1
Rotational86.58J mol-1 K-1
Vibrational8.84J mol-1 K-1
Total (Trans. + Rot. + Vib.)250.48J mol-1 K-1
Other Properties
PropertyValueUnit
Heat of Formation97.37kJ mol-1

Molecular Orbitals


Vibrational Frequencies


Vibration
Vectors
Balls
  • 1 421.53 cm-1 View
  • 2 421.70 cm-1 View
  • 3 980.14 cm-1 View
  • 4 980.30 cm-1 View
  • 5 1055.06 cm-1 View
  • 6 1369.82 cm-1 View
  • 7 1369.90 cm-1 View
  • 8 1372.10 cm-1 View
  • 9 2461.52 cm-1 View
  • 10 3071.41 cm-1 View
  • 11 3071.70 cm-1 View
  • 12 3151.32 cm-1 View

Aqueous Solvation Energy at 298.15 K


Surface
Dipole
Translucent Molecule
PropertyValueUnit
Total Solvation Energy-8.46kJ mol-1
Polar Solvation Energy-17.48kJ mol-1
Nonpolar Solvation Energy8.99kJ mol-1
Surface Area71.62Å2
Charge of Molecule0
Dipole4.06Debye