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 | 224.25 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 234.17 | 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 | 42.54 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 75.80 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 158.51 | J mol-1 K-1 |
| Rotational | 99.76 | J mol-1 K-1 |
| Vibrational | 29.39 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 287.66 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 132.69 | kJ mol-1 |
Molecular Orbitals
- 1 -300.16 eV View
- 2 -300.15 eV View
- 3 -299.77 eV View
- 4 -299.77 eV View
- 5 -28.18 eV View
- 6 -25.45 eV View
- 7 -21.53 eV View
- 8 -18.48 eV View
- 9 -16.96 eV View
- 10 -15.17 eV View
- 11 -14.58 eV View
- 12 -12.84 eV View
- 13 -11.96 eV View
- 14 -10.45 eV View
- 15 -7.36 eV View
- 16 6.86 eV View
- 17 11.04 eV View
- 18 16.22 eV View
- 19 17.01 eV View
- 20 18.44 eV View
- 21 19.28 eV View
- 22 20.23 eV View
- 23 23.15 eV View
- 24 25.56 eV View
- 25 27.28 eV View
- 26 29.68 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 106.02 cm-1 View
- 2 303.21 cm-1 View
- 3 479.09 cm-1 View
- 4 598.92 cm-1 View
- 5 704.26 cm-1 View
- 6 911.27 cm-1 View
- 7 915.94 cm-1 View
- 8 944.36 cm-1 View
- 9 1015.67 cm-1 View
- 10 1032.11 cm-1 View
- 11 1039.12 cm-1 View
- 12 1103.89 cm-1 View
- 13 1174.19 cm-1 View
- 14 1276.46 cm-1 View
- 15 1313.65 cm-1 View
- 16 1373.76 cm-1 View
- 17 1834.52 cm-1 View
- 18 1865.05 cm-1 View
- 19 3031.41 cm-1 View
- 20 3041.75 cm-1 View
- 21 3130.94 cm-1 View
- 22 3135.25 cm-1 View
- 23 3146.82 cm-1 View
- 24 3147.45 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 8.48 | kJ mol-1 |
| Polar Solvation Energy | -2.42 | kJ mol-1 |
| Nonpolar Solvation Energy | 10.91 | kJ mol-1 |
| Surface Area | 79.48 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 0.02 | Debye |