MolCalcThe Molecule Calculator

Propan-1-ol

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	288.14	kJ mol^-1
Total (Trans. + Rot. + Vib.)	298.06	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	52.31	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	85.57	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	159.82	J mol^-1 K^-1
Rotational	101.75	J mol^-1 K^-1
Vibrational	42.08	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	303.64	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-267.69	kJ mol^-1

Molecular Orbitals

1 -550.92 eV View
2 -301.74 eV View
3 -300.68 eV View
4 -300.44 eV View
5 -35.18 eV View
6 -27.60 eV View
7 -23.65 eV View
8 -21.14 eV View
9 -17.27 eV View
10 -15.95 eV View
11 -14.95 eV View
12 -14.49 eV View
13 -13.47 eV View
14 -12.67 eV View
15 -12.20 eV View
16 -10.75 eV View
17 -9.36 eV View
18 15.75 eV View
19 15.97 eV View
20 16.97 eV View
21 18.54 eV View
22 19.02 eV View
23 19.43 eV View
24 20.31 eV View
25 20.50 eV View
26 21.07 eV View
27 21.23 eV View
28 22.08 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 94.89 cm^-1 View
2 193.60 cm^-1 View
3 315.05 cm^-1 View
4 325.28 cm^-1 View
5 485.06 cm^-1 View
6 786.06 cm^-1 View
7 907.50 cm^-1 View
8 941.35 cm^-1 View
9 1024.09 cm^-1 View
10 1112.33 cm^-1 View
11 1120.52 cm^-1 View
12 1126.04 cm^-1 View
13 1137.93 cm^-1 View
14 1153.18 cm^-1 View
15 1277.00 cm^-1 View
16 1355.75 cm^-1 View
17 1377.33 cm^-1 View
18 1388.82 cm^-1 View
19 1408.19 cm^-1 View
20 1409.39 cm^-1 View
21 1410.93 cm^-1 View
22 1433.33 cm^-1 View
23 2933.94 cm^-1 View
24 2958.31 cm^-1 View
25 3026.68 cm^-1 View
26 3039.02 cm^-1 View
27 3078.65 cm^-1 View
28 3085.02 cm^-1 View
29 3181.48 cm^-1 View
30 3887.60 cm^-1 View