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	206.58	kJ mol^-1
Total (Trans. + Rot. + Vib.)	216.50	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	60.67	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	93.92	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	157.54	J mol^-1 K^-1
Rotational	102.14	J mol^-1 K^-1
Vibrational	90.59	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	350.27	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-447.92	kJ mol^-1

Molecular Orbitals

1 -551.52 eV View
2 -550.21 eV View
3 -302.08 eV View
4 -35.68 eV View
5 -34.10 eV View
6 -24.23 eV View
7 -17.43 eV View
8 -16.71 eV View
9 -16.02 eV View
10 -14.66 eV View
11 -11.81 eV View
12 -11.64 eV View
13 -10.23 eV View
14 -10.06 eV View
15 15.72 eV View
16 17.17 eV View
17 17.71 eV View
18 18.72 eV View
19 19.32 eV View
20 20.72 eV View
21 21.31 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 25.34 cm^-1 View
2 88.78 cm^-1 View
3 103.08 cm^-1 View
4 131.15 cm^-1 View
5 187.32 cm^-1 View
6 266.91 cm^-1 View
7 324.41 cm^-1 View
8 988.23 cm^-1 View
9 1021.08 cm^-1 View
10 1160.73 cm^-1 View
11 1356.50 cm^-1 View
12 1364.59 cm^-1 View
13 1368.01 cm^-1 View
14 1405.77 cm^-1 View
15 1751.21 cm^-1 View
16 3037.48 cm^-1 View
17 3067.13 cm^-1 View
18 3133.50 cm^-1 View
19 3856.16 cm^-1 View
20 3895.31 cm^-1 View
21 3980.94 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	-7.14	kJ mol^-1
Polar Solvation Energy	-19.13	kJ mol^-1
Nonpolar Solvation Energy	12.04	kJ mol^-1

Surface Area	74.27	Å²
Charge of Molecule	0
Dipole	2.83	Debye