Buta-1,3-diene
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 | 224.49 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 234.41 | 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 | 42.56 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 75.82 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 158.51 | J mol-1 K-1 |
| Rotational | 98.59 | J mol-1 K-1 |
| Vibrational | 29.31 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 286.41 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 132.69 | kJ mol-1 |
Molecular Orbitals
- 1 -300.20 eV View
- 2 -300.15 eV View
- 3 -299.80 eV View
- 4 -299.72 eV View
- 5 -28.19 eV View
- 6 -25.65 eV View
- 7 -20.95 eV View
- 8 -19.25 eV View
- 9 -16.21 eV View
- 10 -15.91 eV View
- 11 -13.58 eV View
- 12 -13.39 eV View
- 13 -11.91 eV View
- 14 -10.86 eV View
- 15 -7.21 eV View
- 16 6.75 eV View
- 17 11.40 eV View
- 18 15.72 eV View
- 19 17.99 eV View
- 20 18.59 eV View
- 21 18.93 eV View
- 22 19.28 eV View
- 23 23.43 eV View
- 24 25.38 eV View
- 25 27.33 eV View
- 26 29.75 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 102.33 cm-1 View
- 2 328.26 cm-1 View
- 3 512.14 cm-1 View
- 4 531.71 cm-1 View
- 5 706.95 cm-1 View
- 6 913.43 cm-1 View
- 7 924.47 cm-1 View
- 8 942.53 cm-1 View
- 9 963.87 cm-1 View
- 10 1016.40 cm-1 View
- 11 1040.78 cm-1 View
- 12 1181.24 cm-1 View
- 13 1210.43 cm-1 View
- 14 1265.36 cm-1 View
- 15 1318.22 cm-1 View
- 16 1373.11 cm-1 View
- 17 1823.01 cm-1 View
- 18 1876.57 cm-1 View
- 19 3020.17 cm-1 View
- 20 3049.41 cm-1 View
- 21 3119.22 cm-1 View
- 22 3135.84 cm-1 View
- 23 3148.35 cm-1 View
- 24 3165.15 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 7.44 | kJ mol-1 |
| Polar Solvation Energy | -2.74 | kJ mol-1 |
| Nonpolar Solvation Energy | 10.20 | kJ mol-1 |
| Surface Area | 84.71 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 0.04 | Debye |