MolCalcThe Molecule Calculator

Sulfanylmethanol

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	130.42	kJ mol^-1
Total (Trans. + Rot. + Vib.)	140.34	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	33.03	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	66.29	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	160.61	J mol^-1 K^-1
Rotational	97.68	J mol^-1 K^-1
Vibrational	21.08	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	279.38	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-181.11	kJ mol^-1

Molecular Orbitals

1 -2473.21 eV View
2 -552.11 eV View
3 -303.12 eV View
4 -238.63 eV View
5 -174.33 eV View
6 -174.24 eV View
7 -174.15 eV View
8 -36.16 eV View
9 -26.41 eV View
10 -22.45 eV View
11 -17.94 eV View
12 -15.35 eV View
13 -14.88 eV View
14 -13.02 eV View
15 -11.12 eV View
16 -9.70 eV View
17 -8.72 eV View
18 10.54 eV View
19 13.03 eV View
20 15.82 eV View
21 17.18 eV View
22 18.50 eV View
23 20.52 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 222.93 cm^-1 View
2 346.79 cm^-1 View
3 374.44 cm^-1 View
4 693.33 cm^-1 View
5 774.06 cm^-1 View
6 971.89 cm^-1 View
7 1053.57 cm^-1 View
8 1130.22 cm^-1 View
9 1245.34 cm^-1 View
10 1345.60 cm^-1 View
11 1362.55 cm^-1 View
12 1716.38 cm^-1 View
13 2958.62 cm^-1 View
14 3049.93 cm^-1 View
15 3877.37 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	-11.72	kJ mol^-1
Polar Solvation Energy	-22.38	kJ mol^-1
Nonpolar Solvation Energy	10.66	kJ mol^-1

Surface Area	82.30	Å²
Charge of Molecule	0
Dipole	1.21	Debye