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	149.28	kJ mol^-1
Total (Trans. + Rot. + Vib.)	159.20	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	49.69	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	82.95	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	160.81	J mol^-1 K^-1
Rotational	97.51	J mol^-1 K^-1
Vibrational	36.94	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	295.26	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	461.49	kJ mol^-1

Molecular Orbitals

1 -418.13 eV View
2 -302.67 eV View
3 -301.08 eV View
4 -300.14 eV View
5 -299.70 eV View
6 -32.23 eV View
7 -27.90 eV View
8 -25.43 eV View
9 -21.64 eV View
10 -18.62 eV View
11 -16.46 eV View
12 -15.51 eV View
13 -13.72 eV View
14 -12.85 eV View
15 -11.10 eV View
16 -8.23 eV View
17 -6.43 eV View
18 5.17 eV View
19 5.94 eV View
20 13.08 eV View
21 13.58 eV View
22 15.55 eV View
23 18.41 eV View
24 19.94 eV View
25 22.29 eV View
26 23.28 eV View
27 31.80 eV View
28 43.11 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 151.43 cm^-1 View
2 183.84 cm^-1 View
3 384.44 cm^-1 View
4 389.53 cm^-1 View
5 542.39 cm^-1 View
6 606.50 cm^-1 View
7 704.49 cm^-1 View
8 838.61 cm^-1 View
9 914.86 cm^-1 View
10 945.14 cm^-1 View
11 993.32 cm^-1 View
12 1253.52 cm^-1 View
13 1634.53 cm^-1 View
14 2180.90 cm^-1 View
15 2387.07 cm^-1 View
16 3126.68 cm^-1 View
17 3135.39 cm^-1 View
18 3464.39 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	-3.21	kJ mol^-1
Polar Solvation Energy	-11.09	kJ mol^-1
Nonpolar Solvation Energy	7.86	kJ mol^-1

Surface Area	90.58	Å²
Charge of Molecule	0
Dipole	1.50	Debye