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	155.36	kJ mol^-1
Total (Trans. + Rot. + Vib.)	165.28	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	32.42	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	65.68	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	160.42	J mol^-1 K^-1
Rotational	101.10	J mol^-1 K^-1
Vibrational	28.43	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	289.94	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-393.04	kJ mol^-1

Molecular Orbitals

1 -698.85 eV View
2 -533.38 eV View
3 -295.26 eV View
4 -293.23 eV View
5 -34.62 eV View
6 -22.86 eV View
7 -17.94 eV View
8 -13.52 eV View
9 -10.40 eV View
10 -9.56 eV View
11 -8.18 eV View
12 -6.57 eV View
13 -5.39 eV View
14 -4.78 eV View
15 -1.60 eV View
16 3.56 eV View
17 3.63 eV View
18 22.26 eV View
19 24.09 eV View
20 24.75 eV View
21 25.60 eV View
22 27.20 eV View
23 27.47 eV View
24 34.31 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 67.15 cm^-1 View
2 344.77 cm^-1 View
3 511.75 cm^-1 View
4 783.17 cm^-1 View
5 916.61 cm^-1 View
6 983.80 cm^-1 View
7 1075.62 cm^-1 View
8 1096.20 cm^-1 View
9 1168.20 cm^-1 View
10 1229.35 cm^-1 View
11 1328.60 cm^-1 View
12 1347.52 cm^-1 View
13 1473.90 cm^-1 View
14 1504.96 cm^-1 View
15 2645.27 cm^-1 View
16 2763.89 cm^-1 View
17 2969.06 cm^-1 View
18 3030.97 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	-1
Dipole	0.00	Debye