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	163.19	kJ mol^-1
Total (Trans. + Rot. + Vib.)	173.10	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	28.79	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	62.05	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	159.82	J mol^-1 K^-1
Rotational	96.50	J mol^-1 K^-1
Vibrational	14.91	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	271.22	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	503.45	kJ mol^-1

Molecular Orbitals

1 -419.23 eV View
2 -419.22 eV View
3 -419.22 eV View
4 -419.19 eV View
5 -37.27 eV View
6 -29.57 eV View
7 -29.57 eV View
8 -23.32 eV View
9 -20.30 eV View
10 -15.39 eV View
11 -15.07 eV View
12 -15.07 eV View
13 -14.93 eV View
14 -9.73 eV View
15 -9.73 eV View
16 -7.25 eV View
17 12.22 eV View
18 12.22 eV View
19 14.86 eV View
20 15.92 eV View
21 16.27 eV View
22 18.56 eV View
23 18.56 eV View
24 23.10 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 191.73 cm^-1 View
2 825.49 cm^-1 View
3 827.02 cm^-1 View
4 827.14 cm^-1 View
5 862.74 cm^-1 View
6 926.66 cm^-1 View
7 952.92 cm^-1 View
8 953.33 cm^-1 View
9 1053.95 cm^-1 View
10 1097.34 cm^-1 View
11 1191.93 cm^-1 View
12 1244.18 cm^-1 View
13 1264.42 cm^-1 View
14 1264.44 cm^-1 View
15 3317.35 cm^-1 View
16 3329.29 cm^-1 View
17 3329.32 cm^-1 View
18 3341.25 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	-53.19	kJ mol^-1
Polar Solvation Energy	-62.11	kJ mol^-1
Nonpolar Solvation Energy	8.95	kJ mol^-1

Surface Area	71.61	Å²
Charge of Molecule	0
Dipole	6.15	Debye