MolCalcThe Molecule Calculator

But-1-ene

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	286.99	kJ mol^-1
Total (Trans. + Rot. + Vib.)	296.90	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	50.23	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	83.49	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	158.96	J mol^-1 K^-1
Rotational	101.17	J mol^-1 K^-1
Vibrational	40.79	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	300.92	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	6.01	kJ mol^-1

Molecular Orbitals

1 -300.65 eV View
2 -300.33 eV View
3 -299.94 eV View
4 -299.47 eV View
5 -28.17 eV View
6 -25.62 eV View
7 -22.06 eV View
8 -19.41 eV View
9 -16.32 eV View
10 -15.45 eV View
11 -15.00 eV View
12 -13.35 eV View
13 -13.12 eV View
14 -12.12 eV View
15 -11.61 eV View
16 -8.32 eV View
17 8.82 eV View
18 15.99 eV View
19 17.14 eV View
20 18.16 eV View
21 19.06 eV View
22 19.28 eV View
23 19.99 eV View
24 20.50 eV View
25 21.03 eV View
26 21.12 eV View
27 25.76 eV View
28 28.30 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 72.60 cm^-1 View
2 183.99 cm^-1 View
3 349.67 cm^-1 View
4 458.07 cm^-1 View
5 622.39 cm^-1 View
6 828.90 cm^-1 View
7 909.89 cm^-1 View
8 929.48 cm^-1 View
9 979.09 cm^-1 View
10 1006.89 cm^-1 View
11 1052.73 cm^-1 View
12 1116.66 cm^-1 View
13 1130.27 cm^-1 View
14 1183.98 cm^-1 View
15 1212.81 cm^-1 View
16 1305.34 cm^-1 View
17 1358.28 cm^-1 View
18 1406.33 cm^-1 View
19 1407.19 cm^-1 View
20 1412.13 cm^-1 View
21 1422.16 cm^-1 View
22 1862.72 cm^-1 View
23 2946.74 cm^-1 View
24 3026.14 cm^-1 View
25 3042.43 cm^-1 View
26 3081.44 cm^-1 View
27 3086.75 cm^-1 View
28 3136.15 cm^-1 View
29 3147.89 cm^-1 View
30 3183.65 cm^-1 View