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	153.03	kJ mol^-1
Total (Trans. + Rot. + Vib.)	162.94	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	41.88	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	75.14	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	162.76	J mol^-1 K^-1
Rotational	102.04	J mol^-1 K^-1
Vibrational	31.93	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	296.72	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-40.77	kJ mol^-1

Molecular Orbitals

1 -2478.18 eV View
2 -547.28 eV View
3 -301.40 eV View
4 -301.30 eV View
5 -243.14 eV View
6 -178.84 eV View
7 -178.73 eV View
8 -178.71 eV View
9 -34.09 eV View
10 -28.60 eV View
11 -24.72 eV View
12 -19.79 eV View
13 -15.98 eV View
14 -15.53 eV View
15 -15.22 eV View
16 -13.62 eV View
17 -13.07 eV View
18 -10.97 eV View
19 -7.89 eV View
20 -5.97 eV View
21 4.40 eV View
22 13.44 eV View
23 14.55 eV View
24 17.07 eV View
25 18.56 eV View
26 19.31 eV View
27 20.80 eV View
28 21.46 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 178.00 cm^-1 View
2 227.21 cm^-1 View
3 249.50 cm^-1 View
4 454.96 cm^-1 View
5 767.66 cm^-1 View
6 842.27 cm^-1 View
7 872.09 cm^-1 View
8 1008.46 cm^-1 View
9 1047.27 cm^-1 View
10 1165.04 cm^-1 View
11 1284.92 cm^-1 View
12 1386.18 cm^-1 View
13 1387.02 cm^-1 View
14 1429.06 cm^-1 View
15 3029.38 cm^-1 View
16 3059.18 cm^-1 View
17 3070.08 cm^-1 View
18 3161.21 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	-18.71	kJ mol^-1
Polar Solvation Energy	-29.31	kJ mol^-1
Nonpolar Solvation Energy	10.58	kJ mol^-1

Surface Area	94.34	Å²
Charge of Molecule	0
Dipole	5.23	Debye