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 | 224.64 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 234.55 | 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 | 42.49 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 75.75 | 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 | 30.53 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 287.63 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 129.74 | 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 -20.97 eV View
- 8 -19.23 eV View
- 9 -16.18 eV View
- 10 -15.95 eV View
- 11 -13.53 eV View
- 12 -13.46 eV View
- 13 -11.90 eV View
- 14 -10.85 eV View
- 15 -7.21 eV View
- 16 6.73 eV View
- 17 11.41 eV View
- 18 15.77 eV View
- 19 17.95 eV View
- 20 18.61 eV View
- 21 18.88 eV View
- 22 19.26 eV View
- 23 23.60 eV View
- 24 25.20 eV View
- 25 27.48 eV View
- 26 29.60 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 86.70 cm-1 View
- 2 335.19 cm-1 View
- 3 510.89 cm-1 View
- 4 530.64 cm-1 View
- 5 707.76 cm-1 View
- 6 915.26 cm-1 View
- 7 924.65 cm-1 View
- 8 942.57 cm-1 View
- 9 964.01 cm-1 View
- 10 1017.77 cm-1 View
- 11 1041.44 cm-1 View
- 12 1194.04 cm-1 View
- 13 1208.24 cm-1 View
- 14 1267.51 cm-1 View
- 15 1321.25 cm-1 View
- 16 1376.97 cm-1 View
- 17 1824.77 cm-1 View
- 18 1873.46 cm-1 View
- 19 3032.81 cm-1 View
- 20 3040.41 cm-1 View
- 21 3135.96 cm-1 View
- 22 3136.53 cm-1 View
- 23 3147.08 cm-1 View
- 24 3147.62 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 4.85 | kJ mol-1 |
| Polar Solvation Energy | -2.91 | kJ mol-1 |
| Nonpolar Solvation Energy | 7.77 | kJ mol-1 |
| Surface Area | 84.16 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 0.00 | Debye |