MolCalcThe Molecule Calculator

1,1,1-trifluoroethane

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	146.10	kJ mol^-1
Total (Trans. + Rot. + Vib.)	156.02	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	42.84	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	76.10	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	164.01	J mol^-1 K^-1
Rotational	105.66	J mol^-1 K^-1
Vibrational	28.65	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	298.31	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-720.09	kJ mol^-1

Molecular Orbitals

1 -706.19 eV View
2 -706.18 eV View
3 -706.18 eV View
4 -306.67 eV View
5 -301.47 eV View
6 -43.55 eV View
7 -40.62 eV View
8 -40.62 eV View
9 -26.98 eV View
10 -21.49 eV View
11 -18.00 eV View
12 -17.95 eV View
13 -17.95 eV View
14 -14.95 eV View
15 -14.95 eV View
16 -13.55 eV View
17 -13.55 eV View
18 -12.74 eV View
19 -12.26 eV View
20 -12.26 eV View
21 -11.36 eV View
22 14.65 eV View
23 14.65 eV View
24 16.58 eV View
25 18.79 eV View
26 19.39 eV View
27 19.65 eV View
28 19.65 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 159.03 cm^-1 View
2 370.60 cm^-1 View
3 370.70 cm^-1 View
4 518.23 cm^-1 View
5 518.32 cm^-1 View
6 572.18 cm^-1 View
7 936.97 cm^-1 View
8 997.02 cm^-1 View
9 997.09 cm^-1 View
10 1368.65 cm^-1 View
11 1386.45 cm^-1 View
12 1386.48 cm^-1 View
13 1424.28 cm^-1 View
14 1556.37 cm^-1 View
15 1556.42 cm^-1 View
16 3106.92 cm^-1 View
17 3106.96 cm^-1 View
18 3188.10 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	0
Dipole	0.00	Debye