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	208.07	kJ mol^-1
Total (Trans. + Rot. + Vib.)	217.98	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	56.17	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	89.43	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	157.54	J mol^-1 K^-1
Rotational	100.11	J mol^-1 K^-1
Vibrational	63.02	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	320.67	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-452.38	kJ mol^-1

Molecular Orbitals

1 -552.06 eV View
2 -549.16 eV View
3 -302.22 eV View
4 -36.05 eV View
5 -33.38 eV View
6 -24.37 eV View
7 -17.74 eV View
8 -16.63 eV View
9 -15.75 eV View
10 -14.79 eV View
11 -12.19 eV View
12 -11.15 eV View
13 -10.08 eV View
14 -9.52 eV View
15 15.44 eV View
16 17.57 eV View
17 18.23 eV View
18 18.67 eV View
19 19.25 eV View
20 20.42 eV View
21 22.49 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 78.02 cm^-1 View
2 108.59 cm^-1 View
3 144.17 cm^-1 View
4 229.63 cm^-1 View
5 318.80 cm^-1 View
6 426.35 cm^-1 View
7 487.28 cm^-1 View
8 987.81 cm^-1 View
9 1020.72 cm^-1 View
10 1156.85 cm^-1 View
11 1351.20 cm^-1 View
12 1359.61 cm^-1 View
13 1362.32 cm^-1 View
14 1400.48 cm^-1 View
15 1739.70 cm^-1 View
16 3043.79 cm^-1 View
17 3072.45 cm^-1 View
18 3137.81 cm^-1 View
19 3853.47 cm^-1 View
20 3888.72 cm^-1 View
21 3990.56 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	-8.40	kJ mol^-1
Polar Solvation Energy	-20.85	kJ mol^-1
Nonpolar Solvation Energy	12.46	kJ mol^-1

Surface Area	74.86	Å²
Charge of Molecule	0
Dipole	2.66	Debye