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 | 224.23 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 234.15 | 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 | 99.76 | J mol-1 K-1 |
| Vibrational | 29.57 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 287.84 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 132.68 | 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 -18.47 eV View
- 9 -16.96 eV View
- 10 -15.18 eV View
- 11 -14.57 eV View
- 12 -12.83 eV View
- 13 -11.96 eV View
- 14 -10.46 eV View
- 15 -7.35 eV View
- 16 6.85 eV View
- 17 11.06 eV View
- 18 16.21 eV View
- 19 17.01 eV View
- 20 18.43 eV View
- 21 19.29 eV View
- 22 20.24 eV View
- 23 23.14 eV View
- 24 25.54 eV View
- 25 27.28 eV View
- 26 29.69 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 103.81 cm-1 View
- 2 302.60 cm-1 View
- 3 479.93 cm-1 View
- 4 598.05 cm-1 View
- 5 704.17 cm-1 View
- 6 911.15 cm-1 View
- 7 915.87 cm-1 View
- 8 944.24 cm-1 View
- 9 1015.85 cm-1 View
- 10 1032.24 cm-1 View
- 11 1039.10 cm-1 View
- 12 1103.87 cm-1 View
- 13 1174.17 cm-1 View
- 14 1276.22 cm-1 View
- 15 1313.68 cm-1 View
- 16 1373.48 cm-1 View
- 17 1834.62 cm-1 View
- 18 1864.74 cm-1 View
- 19 3031.51 cm-1 View
- 20 3041.91 cm-1 View
- 21 3130.35 cm-1 View
- 22 3134.79 cm-1 View
- 23 3146.38 cm-1 View
- 24 3147.06 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 4.11 | kJ mol-1 |
| Polar Solvation Energy | -2.75 | kJ mol-1 |
| Nonpolar Solvation Energy | 6.90 | kJ mol-1 |
| Surface Area | 85.17 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 0.03 | Debye |