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	206.77	kJ mol^-1
Total (Trans. + Rot. + Vib.)	216.68	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	60.45	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	93.71	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	157.54	J mol^-1 K^-1
Rotational	100.03	J mol^-1 K^-1
Vibrational	89.70	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	347.27	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-447.09	kJ mol^-1

Molecular Orbitals

1 -551.05 eV View
2 -550.65 eV View
3 -301.74 eV View
4 -35.26 eV View
5 -34.52 eV View
6 -23.87 eV View
7 -17.07 eV View
8 -17.00 eV View
9 -15.71 eV View
10 -14.30 eV View
11 -12.20 eV View
12 -11.29 eV View
13 -10.60 eV View
14 -9.64 eV View
15 15.99 eV View
16 16.99 eV View
17 18.14 eV View
18 19.07 eV View
19 19.74 eV View
20 20.63 eV View
21 21.19 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 42.27 cm^-1 View
2 72.34 cm^-1 View
3 103.36 cm^-1 View
4 110.22 cm^-1 View
5 164.89 cm^-1 View
6 257.82 cm^-1 View
7 373.82 cm^-1 View
8 995.73 cm^-1 View
9 1022.06 cm^-1 View
10 1164.77 cm^-1 View
11 1364.54 cm^-1 View
12 1365.62 cm^-1 View
13 1377.31 cm^-1 View
14 1407.69 cm^-1 View
15 1741.43 cm^-1 View
16 3036.91 cm^-1 View
17 3069.14 cm^-1 View
18 3141.40 cm^-1 View
19 3862.26 cm^-1 View
20 3874.49 cm^-1 View
21 3984.99 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	-5.08	kJ mol^-1
Polar Solvation Energy	-18.58	kJ mol^-1
Nonpolar Solvation Energy	13.54	kJ mol^-1

Surface Area	78.39	Å²
Charge of Molecule	0
Dipole	0.80	Debye