MolCalcThe Molecule Calculator

methanol oxidane

Molecule
Thermodynamics
Molecular Orbitals
Vibrational Frequencies
Polarity and Solvation

Molecule Viewer

Thermodynamics at 298.15 K and standard pressure

Enthalpy
Property	Value	Unit
Translational	6.20	kJ mol^-1
Rotational	3.72	kJ mol^-1
Vibrational	201.90	kJ mol^-1
Total (Trans. + Rot. + Vib.)	211.82	kJ mol^-1

Heat Capacity at Constant Pressure
Property	Value	Unit
Translational	20.79	J mol^-1 K^-1
Rotational	12.47	J mol^-1 K^-1
Vibrational	44.34	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	77.59	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	157.54	J mol^-1 K^-1
Rotational	101.03	J mol^-1 K^-1
Vibrational	54.96	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	313.53	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-446.91	kJ mol^-1

Molecular Orbitals

1 -550.92 eV View
2 -550.80 eV View
3 -301.65 eV View
4 -35.16 eV View
5 -34.66 eV View
6 -23.79 eV View
7 -17.19 eV View
8 -16.92 eV View
9 -15.65 eV View
10 -14.21 eV View
11 -12.35 eV View
12 -11.23 eV View
13 -10.67 eV View
14 -9.53 eV View
15 16.00 eV View
16 16.98 eV View
17 18.27 eV View
18 19.22 eV View
19 19.89 eV View
20 20.50 eV View
21 21.34 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 13.81 cm^-1 View
2 23.37 cm^-1 View
3 79.37 cm^-1 View
4 103.05 cm^-1 View
5 152.41 cm^-1 View
6 245.74 cm^-1 View
7 361.70 cm^-1 View
8 989.52 cm^-1 View
9 1016.44 cm^-1 View
10 1167.08 cm^-1 View
11 1363.28 cm^-1 View
12 1367.10 cm^-1 View
13 1371.08 cm^-1 View
14 1407.81 cm^-1 View
15 1740.31 cm^-1 View
16 3057.48 cm^-1 View
17 3085.56 cm^-1 View
18 3151.73 cm^-1 View
19 3864.20 cm^-1 View
20 3878.94 cm^-1 View
21 3986.82 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	-4.87	kJ mol^-1
Polar Solvation Energy	-19.61	kJ mol^-1
Nonpolar Solvation Energy	14.71	kJ mol^-1

Surface Area	82.72	Å²
Charge of Molecule	0
Dipole	0.50	Debye