MolCalcThe Molecule Calculator

Nitromethane

Molecule
Thermodynamics
Molecular Orbitals
Vibrational Frequencies
Polarity and Solvation

Molecule Viewer

Molecular Orbitals

1 -551.47 eV View
2 -551.38 eV View
3 -426.34 eV View
4 -303.04 eV View
5 -41.66 eV View
6 -35.43 eV View
7 -28.07 eV View
8 -21.65 eV View
9 -18.33 eV View
10 -18.03 eV View
11 -16.95 eV View
12 -14.93 eV View
13 -14.88 eV View
14 -9.76 eV View
15 -9.65 eV View
16 -7.74 eV View
17 6.16 eV View
18 13.18 eV View
19 16.50 eV View
20 17.35 eV View
21 18.42 eV View
22 21.51 eV View
23 24.44 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 66.20 cm^-1 View
2 476.08 cm^-1 View
3 609.44 cm^-1 View
4 619.57 cm^-1 View
5 946.47 cm^-1 View
6 1015.92 cm^-1 View
7 1025.22 cm^-1 View
8 1360.16 cm^-1 View
9 1372.36 cm^-1 View
10 1384.10 cm^-1 View
11 1607.92 cm^-1 View
12 1903.04 cm^-1 View
13 3051.18 cm^-1 View
14 3055.87 cm^-1 View
15 3149.42 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	-28.48	kJ mol^-1
Polar Solvation Energy	-36.75	kJ mol^-1
Nonpolar Solvation Energy	8.28	kJ mol^-1

Surface Area	77.86	Å²
Charge of Molecule	0
Dipole	4.60	Debye