MolCalcThe Molecule Calculator

acetylene acetylene

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	158.59	kJ mol^-1
Total (Trans. + Rot. + Vib.)	168.51	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	51.62	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	84.88	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	158.03	J mol^-1 K^-1
Rotational	109.49	J mol^-1 K^-1
Vibrational	109.94	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	377.46	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	423.85	kJ mol^-1

Molecular Orbitals

1 -299.32 eV View
2 -299.32 eV View
3 -299.23 eV View
4 -299.23 eV View
5 -26.05 eV View
6 -26.04 eV View
7 -19.17 eV View
8 -19.16 eV View
9 -16.55 eV View
10 -16.54 eV View
11 -9.62 eV View
12 -9.60 eV View
13 -9.60 eV View
14 -9.58 eV View
15 10.93 eV View
16 10.94 eV View
17 10.95 eV View
18 10.97 eV View
19 15.20 eV View
20 15.20 eV View
21 19.85 eV View
22 19.86 eV View
23 40.67 eV View
24 40.69 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 17.81 cm^-1 View
2 22.35 cm^-1 View
3 27.09 cm^-1 View
4 32.33 cm^-1 View
5 831.40 cm^-1 View
6 834.41 cm^-1 View
7 834.68 cm^-1 View
8 835.90 cm^-1 View
9 898.77 cm^-1 View
10 899.98 cm^-1 View
11 900.24 cm^-1 View
12 901.53 cm^-1 View
13 2139.14 cm^-1 View
14 2139.29 cm^-1 View
15 3317.32 cm^-1 View
16 3317.85 cm^-1 View
17 3393.56 cm^-1 View
18 3394.05 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	54.21	kJ mol^-1
Polar Solvation Energy	-7.63	kJ mol^-1
Nonpolar Solvation Energy	61.82	kJ mol^-1

Surface Area	108.51	Å²
Charge of Molecule	0
Dipole	0.00	Debye