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	148.55	kJ mol^-1
Total (Trans. + Rot. + Vib.)	158.47	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	46.53	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	79.79	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	162.26	J mol^-1 K^-1
Rotational	105.44	J mol^-1 K^-1
Vibrational	38.20	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	305.90	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	99.39	kJ mol^-1

Molecular Orbitals

1 -551.82 eV View
2 -425.72 eV View
3 -421.13 eV View
4 -417.37 eV View
5 -303.65 eV View
6 -39.56 eV View
7 -36.19 eV View
8 -32.65 eV View
9 -24.89 eV View
10 -19.28 eV View
11 -18.18 eV View
12 -17.96 eV View
13 -17.15 eV View
14 -15.81 eV View
15 -15.18 eV View
16 -12.57 eV View
17 -11.02 eV View
18 -8.84 eV View
19 -7.80 eV View
20 6.64 eV View
21 7.20 eV View
22 14.23 eV View
23 16.11 eV View
24 17.02 eV View
25 18.17 eV View
26 19.94 eV View
27 21.19 eV View
28 33.35 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 96.07 cm^-1 View
2 218.95 cm^-1 View
3 379.26 cm^-1 View
4 410.99 cm^-1 View
5 460.18 cm^-1 View
6 627.10 cm^-1 View
7 877.97 cm^-1 View
8 956.54 cm^-1 View
9 1059.90 cm^-1 View
10 1110.72 cm^-1 View
11 1277.70 cm^-1 View
12 1333.74 cm^-1 View
13 1351.42 cm^-1 View
14 1364.58 cm^-1 View
15 2418.39 cm^-1 View
16 2945.64 cm^-1 View
17 2965.04 cm^-1 View
18 3884.41 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	-17.54	kJ mol^-1
Polar Solvation Energy	-30.79	kJ mol^-1
Nonpolar Solvation Energy	13.25	kJ mol^-1

Surface Area	87.34	Å²
Charge of Molecule	0
Dipole	2.10	Debye