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	207.61	kJ mol^-1
Total (Trans. + Rot. + Vib.)	217.52	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	57.19	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	90.45	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	157.54	J mol^-1 K^-1
Rotational	103.69	J mol^-1 K^-1
Vibrational	62.66	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	323.89	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-451.18	kJ mol^-1

Molecular Orbitals

1 -551.45 eV View
2 -550.37 eV View
3 -302.08 eV View
4 -35.57 eV View
5 -34.23 eV View
6 -24.20 eV View
7 -17.45 eV View
8 -16.81 eV View
9 -16.01 eV View
10 -14.57 eV View
11 -11.96 eV View
12 -11.48 eV View
13 -10.37 eV View
14 -9.97 eV View
15 14.81 eV View
16 16.13 eV View
17 18.29 eV View
18 18.76 eV View
19 19.19 eV View
20 20.29 eV View
21 24.01 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 64.00 cm^-1 View
2 122.51 cm^-1 View
3 240.64 cm^-1 View
4 246.09 cm^-1 View
5 278.25 cm^-1 View
6 330.88 cm^-1 View
7 412.44 cm^-1 View
8 996.68 cm^-1 View
9 1024.51 cm^-1 View
10 1156.82 cm^-1 View
11 1358.13 cm^-1 View
12 1362.22 cm^-1 View
13 1392.25 cm^-1 View
14 1416.61 cm^-1 View
15 1750.51 cm^-1 View
16 3028.88 cm^-1 View
17 3058.40 cm^-1 View
18 3131.33 cm^-1 View
19 3841.90 cm^-1 View
20 3882.75 cm^-1 View
21 3970.43 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	-8.91	kJ mol^-1
Polar Solvation Energy	-21.00	kJ mol^-1
Nonpolar Solvation Energy	12.12	kJ mol^-1

Surface Area	80.37	Å²
Charge of Molecule	0
Dipole	2.68	Debye