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 | 223.62 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 233.53 | 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 | 43.26 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 76.52 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 158.51 | J mol-1 K-1 |
| Rotational | 99.75 | J mol-1 K-1 |
| Vibrational | 36.49 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 294.74 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 132.78 | kJ mol-1 |
Molecular Orbitals
- 1 -300.15 eV View
- 2 -300.15 eV View
- 3 -299.78 eV View
- 4 -299.78 eV View
- 5 -28.18 eV View
- 6 -25.43 eV View
- 7 -21.57 eV View
- 8 -18.43 eV View
- 9 -17.03 eV View
- 10 -15.25 eV View
- 11 -14.42 eV View
- 12 -12.63 eV View
- 13 -12.03 eV View
- 14 -10.75 eV View
- 15 -7.24 eV View
- 16 6.67 eV View
- 17 11.45 eV View
- 18 15.92 eV View
- 19 17.13 eV View
- 20 18.09 eV View
- 21 19.48 eV View
- 22 20.49 eV View
- 23 22.99 eV View
- 24 25.26 eV View
- 25 27.42 eV View
- 26 29.91 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 54.55 cm-1 View
- 2 239.79 cm-1 View
- 3 500.37 cm-1 View
- 4 582.90 cm-1 View
- 5 704.68 cm-1 View
- 6 887.06 cm-1 View
- 7 916.65 cm-1 View
- 8 945.97 cm-1 View
- 9 1020.58 cm-1 View
- 10 1031.67 cm-1 View
- 11 1040.04 cm-1 View
- 12 1100.98 cm-1 View
- 13 1175.68 cm-1 View
- 14 1258.10 cm-1 View
- 15 1313.55 cm-1 View
- 16 1362.04 cm-1 View
- 17 1835.05 cm-1 View
- 18 1856.34 cm-1 View
- 19 3030.40 cm-1 View
- 20 3041.57 cm-1 View
- 21 3115.53 cm-1 View
- 22 3129.14 cm-1 View
- 23 3147.26 cm-1 View
- 24 3148.24 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 7.93 | kJ mol-1 |
| Polar Solvation Energy | -2.83 | kJ mol-1 |
| Nonpolar Solvation Energy | 10.74 | kJ mol-1 |
| Surface Area | 83.82 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 0.07 | Debye |