MolCalcThe Molecule Calculator

Acetonitrile

Molecule
Thermodynamics
Molecular Orbitals
Vibrational Frequencies
Polarity and Solvation

Molecule Viewer

Molecular Orbitals

1 -417.68 eV View
2 -302.32 eV View
3 -301.09 eV View
4 -31.72 eV View
5 -26.91 eV View
6 -17.62 eV View
7 -16.07 eV View
8 -16.07 eV View
9 -12.75 eV View
10 -10.96 eV View
11 -10.96 eV View
12 9.66 eV View
13 9.66 eV View
14 16.39 eV View
15 18.68 eV View
16 18.68 eV View
17 18.69 eV View
18 36.47 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 421.61 cm^-1 View
2 421.70 cm^-1 View
3 980.19 cm^-1 View
4 980.26 cm^-1 View
5 1055.21 cm^-1 View
6 1369.88 cm^-1 View
7 1370.02 cm^-1 View
8 1372.24 cm^-1 View
9 2461.66 cm^-1 View
10 3071.59 cm^-1 View
11 3071.61 cm^-1 View
12 3151.47 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	-10.44	kJ mol^-1
Polar Solvation Energy	-17.56	kJ mol^-1
Nonpolar Solvation Energy	7.11	kJ mol^-1

Surface Area	74.63	Å²
Charge of Molecule	0
Dipole	4.06	Debye