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 | 224.63 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 234.54 | 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 | 42.52 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 75.78 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 158.51 | J mol-1 K-1 |
| Rotational | 98.61 | J mol-1 K-1 |
| Vibrational | 30.67 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 287.77 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 129.79 | kJ mol-1 |
Molecular Orbitals
- 1 -300.18 eV View
- 2 -300.18 eV View
- 3 -299.76 eV View
- 4 -299.76 eV View
- 5 -28.17 eV View
- 6 -25.65 eV View
- 7 -20.98 eV View
- 8 -19.23 eV View
- 9 -16.17 eV View
- 10 -15.95 eV View
- 11 -13.55 eV View
- 12 -13.46 eV View
- 13 -11.90 eV View
- 14 -10.83 eV View
- 15 -7.21 eV View
- 16 6.74 eV View
- 17 11.38 eV View
- 18 15.79 eV View
- 19 17.95 eV View
- 20 18.62 eV View
- 21 18.89 eV View
- 22 19.26 eV View
- 23 23.60 eV View
- 24 25.22 eV View
- 25 27.47 eV View
- 26 29.59 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 85.50 cm-1 View
- 2 335.17 cm-1 View
- 3 505.30 cm-1 View
- 4 534.85 cm-1 View
- 5 707.43 cm-1 View
- 6 914.73 cm-1 View
- 7 924.63 cm-1 View
- 8 942.23 cm-1 View
- 9 963.80 cm-1 View
- 10 1017.76 cm-1 View
- 11 1041.32 cm-1 View
- 12 1193.25 cm-1 View
- 13 1207.52 cm-1 View
- 14 1267.45 cm-1 View
- 15 1321.10 cm-1 View
- 16 1376.92 cm-1 View
- 17 1824.66 cm-1 View
- 18 1873.55 cm-1 View
- 19 3033.48 cm-1 View
- 20 3041.04 cm-1 View
- 21 3136.20 cm-1 View
- 22 3136.76 cm-1 View
- 23 3147.50 cm-1 View
- 24 3148.04 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 11.95 | kJ mol-1 |
| Polar Solvation Energy | -2.71 | kJ mol-1 |
| Nonpolar Solvation Energy | 14.67 | kJ mol-1 |
| Surface Area | 74.00 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 0.02 | Debye |