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	288.07	kJ mol^-1
Total (Trans. + Rot. + Vib.)	297.99	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	52.02	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	85.28	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	159.82	J mol^-1 K^-1
Rotational	102.27	J mol^-1 K^-1
Vibrational	41.08	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	303.17	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-265.87	kJ mol^-1

Molecular Orbitals

1 -550.93 eV View
2 -301.73 eV View
3 -300.71 eV View
4 -300.34 eV View
5 -35.19 eV View
6 -27.51 eV View
7 -23.82 eV View
8 -20.98 eV View
9 -16.64 eV View
10 -16.17 eV View
11 -15.89 eV View
12 -13.89 eV View
13 -13.19 eV View
14 -12.89 eV View
15 -12.14 eV View
16 -10.76 eV View
17 -9.36 eV View
18 15.51 eV View
19 16.15 eV View
20 17.62 eV View
21 17.87 eV View
22 18.89 eV View
23 19.50 eV View
24 20.35 eV View
25 20.64 eV View
26 21.12 eV View
27 21.40 eV View
28 22.08 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 105.66 cm^-1 View
2 187.21 cm^-1 View
3 288.44 cm^-1 View
4 360.80 cm^-1 View
5 510.96 cm^-1 View
6 824.10 cm^-1 View
7 905.10 cm^-1 View
8 939.78 cm^-1 View
9 1020.51 cm^-1 View
10 1040.25 cm^-1 View
11 1103.96 cm^-1 View
12 1128.85 cm^-1 View
13 1140.53 cm^-1 View
14 1159.84 cm^-1 View
15 1309.39 cm^-1 View
16 1343.33 cm^-1 View
17 1377.92 cm^-1 View
18 1392.50 cm^-1 View
19 1405.02 cm^-1 View
20 1406.55 cm^-1 View
21 1411.44 cm^-1 View
22 1427.24 cm^-1 View
23 2938.20 cm^-1 View
24 2955.85 cm^-1 View
25 3026.18 cm^-1 View
26 3037.00 cm^-1 View
27 3080.41 cm^-1 View
28 3085.17 cm^-1 View
29 3181.51 cm^-1 View
30 3885.55 cm^-1 View