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	287.25	kJ mol^-1
Total (Trans. + Rot. + Vib.)	297.17	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	53.36	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	86.62	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	159.82	J mol^-1 K^-1
Rotational	101.64	J mol^-1 K^-1
Vibrational	45.93	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	307.40	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-259.95	kJ mol^-1

Molecular Orbitals

1 -550.93 eV View
2 -301.73 eV View
3 -300.54 eV View
4 -300.32 eV View
5 -35.13 eV View
6 -27.49 eV View
7 -23.60 eV View
8 -20.82 eV View
9 -16.73 eV View
10 -16.67 eV View
11 -15.15 eV View
12 -14.46 eV View
13 -12.83 eV View
14 -12.22 eV View
15 -12.03 eV View
16 -10.94 eV View
17 -9.48 eV View
18 15.59 eV View
19 16.29 eV View
20 17.27 eV View
21 18.61 eV View
22 19.09 eV View
23 19.32 eV View
24 20.23 eV View
25 20.64 eV View
26 21.10 eV View
27 21.60 eV View
28 21.81 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 89.72 cm^-1 View
2 195.07 cm^-1 View
3 204.23 cm^-1 View
4 320.67 cm^-1 View
5 469.90 cm^-1 View
6 786.68 cm^-1 View
7 912.15 cm^-1 View
8 940.10 cm^-1 View
9 1037.93 cm^-1 View
10 1104.23 cm^-1 View
11 1107.80 cm^-1 View
12 1128.58 cm^-1 View
13 1142.75 cm^-1 View
14 1149.28 cm^-1 View
15 1257.59 cm^-1 View
16 1318.84 cm^-1 View
17 1378.64 cm^-1 View
18 1385.34 cm^-1 View
19 1409.78 cm^-1 View
20 1410.80 cm^-1 View
21 1421.82 cm^-1 View
22 1435.68 cm^-1 View
23 2908.93 cm^-1 View
24 2963.04 cm^-1 View
25 2969.57 cm^-1 View
26 3044.34 cm^-1 View
27 3078.09 cm^-1 View
28 3084.55 cm^-1 View
29 3181.43 cm^-1 View
30 3909.00 cm^-1 View