MolCalcThe Molecule Calculator

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	100.77	kJ mol^-1
Total (Trans. + Rot. + Vib.)	110.69	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	5.15	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	38.41	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	152.73	J mol^-1 K^-1
Rotational	77.82	J mol^-1 K^-1
Vibrational	1.12	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	231.68	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-224.87	kJ mol^-1

Molecular Orbitals

1 -705.36 eV View
2 -302.45 eV View
3 -40.62 eV View
4 -24.30 eV View
5 -16.69 eV View
6 -16.69 eV View
7 -14.72 eV View
8 -11.25 eV View
9 -11.25 eV View
10 16.73 eV View
11 18.83 eV View
12 18.83 eV View
13 19.71 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 1017.37 cm^-1 View
2 1018.00 cm^-1 View
3 1202.78 cm^-1 View
4 1356.77 cm^-1 View
5 1356.96 cm^-1 View
6 1533.77 cm^-1 View
7 3087.10 cm^-1 View
8 3087.21 cm^-1 View
9 3140.74 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	0.00	kJ mol^-1
Polar Solvation Energy	0.00	kJ mol^-1
Nonpolar Solvation Energy	0.00	kJ mol^-1

Surface Area		Å²
Charge of Molecule	0
Dipole	0.00	Debye