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	206.78	kJ mol^-1
Total (Trans. + Rot. + Vib.)	216.69	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	59.91	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	93.17	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	157.54	J mol^-1 K^-1
Rotational	102.11	J mol^-1 K^-1
Vibrational	78.68	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	338.33	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-446.44	kJ mol^-1

Molecular Orbitals

1 -550.89 eV View
2 -550.87 eV View
3 -301.60 eV View
4 -35.08 eV View
5 -34.74 eV View
6 -23.71 eV View
7 -17.41 eV View
8 -16.75 eV View
9 -15.55 eV View
10 -14.13 eV View
11 -12.45 eV View
12 -11.09 eV View
13 -10.83 eV View
14 -9.47 eV View
15 15.63 eV View
16 17.11 eV View
17 18.32 eV View
18 19.15 eV View
19 19.72 eV View
20 20.70 eV View
21 21.38 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 73.86 cm^-1 View
2 87.91 cm^-1 View
3 117.22 cm^-1 View
4 163.12 cm^-1 View
5 185.74 cm^-1 View
6 233.43 cm^-1 View
7 401.41 cm^-1 View
8 992.00 cm^-1 View
9 1026.09 cm^-1 View
10 1164.23 cm^-1 View
11 1362.84 cm^-1 View
12 1365.54 cm^-1 View
13 1370.66 cm^-1 View
14 1408.33 cm^-1 View
15 1744.09 cm^-1 View
16 3030.10 cm^-1 View
17 3063.65 cm^-1 View
18 3137.23 cm^-1 View
19 3853.48 cm^-1 View
20 3883.60 cm^-1 View
21 3977.21 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	-7.93	kJ mol^-1
Polar Solvation Energy	-19.57	kJ mol^-1
Nonpolar Solvation Energy	11.62	kJ mol^-1

Surface Area	74.59	Å²
Charge of Molecule	0
Dipole	2.40	Debye