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	53.63	kJ mol^-1
Total (Trans. + Rot. + Vib.)	63.55	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	8.61	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	41.86	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	158.26	J mol^-1 K^-1
Rotational	89.92	J mol^-1 K^-1
Vibrational	3.41	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	251.59	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-47.81	kJ mol^-1

Molecular Orbitals

1 -707.66 eV View
2 -707.66 eV View
3 -421.49 eV View
4 -43.67 eV View
5 -40.92 eV View
6 -28.02 eV View
7 -18.98 eV View
8 -16.94 eV View
9 -16.92 eV View
10 -14.34 eV View
11 -13.25 eV View
12 -13.14 eV View
13 -9.62 eV View
14 13.93 eV View
15 14.06 eV View
16 17.61 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 504.14 cm^-1 View
2 1153.55 cm^-1 View
3 1157.27 cm^-1 View
4 1174.05 cm^-1 View
5 1358.47 cm^-1 View
6 3492.04 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