Butanal
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 | 301.44 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 311.36 | 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 | 62.41 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 95.67 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 162.09 | J mol-1 K-1 |
| Rotational | 107.48 | J mol-1 K-1 |
| Vibrational | 58.35 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 327.93 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -226.00 | kJ mol-1 |
Molecular Orbitals
- 1 -551.96 eV View
- 2 -302.50 eV View
- 3 -300.86 eV View
- 4 -300.71 eV View
- 5 -300.39 eV View
- 6 -36.21 eV View
- 7 -28.17 eV View
- 8 -25.19 eV View
- 9 -21.77 eV View
- 10 -19.50 eV View
- 11 -16.81 eV View
- 12 -16.65 eV View
- 13 -15.23 eV View
- 14 -14.30 eV View
- 15 -13.88 eV View
- 16 -12.82 eV View
- 17 -12.13 eV View
- 18 -12.12 eV View
- 19 -11.10 eV View
- 20 -8.99 eV View
- 21 8.10 eV View
- 22 15.76 eV View
- 23 16.20 eV View
- 24 17.75 eV View
- 25 18.58 eV View
- 26 19.02 eV View
- 27 19.15 eV View
- 28 20.29 eV View
- 29 20.62 eV View
- 30 21.10 eV View
- 31 21.68 eV View
- 32 21.72 eV View
- 33 27.00 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 70.49 cm-1 View
- 2 123.81 cm-1 View
- 3 197.98 cm-1 View
- 4 218.13 cm-1 View
- 5 381.77 cm-1 View
- 6 658.99 cm-1 View
- 7 721.81 cm-1 View
- 8 835.14 cm-1 View
- 9 932.01 cm-1 View
- 10 951.34 cm-1 View
- 11 1028.36 cm-1 View
- 12 1058.67 cm-1 View
- 13 1123.09 cm-1 View
- 14 1130.46 cm-1 View
- 15 1136.54 cm-1 View
- 16 1150.07 cm-1 View
- 17 1225.07 cm-1 View
- 18 1264.82 cm-1 View
- 19 1371.16 cm-1 View
- 20 1377.80 cm-1 View
- 21 1409.60 cm-1 View
- 22 1410.51 cm-1 View
- 23 1413.07 cm-1 View
- 24 1433.24 cm-1 View
- 25 1983.13 cm-1 View
- 26 2926.99 cm-1 View
- 27 2942.78 cm-1 View
- 28 2961.65 cm-1 View
- 29 3026.06 cm-1 View
- 30 3040.97 cm-1 View
- 31 3078.19 cm-1 View
- 32 3084.84 cm-1 View
- 33 3181.58 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 0.38 | kJ mol-1 |
| Polar Solvation Energy | -14.75 | kJ mol-1 |
| Nonpolar Solvation Energy | 15.13 | kJ mol-1 |
| Surface Area | 86.27 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 3.12 | Debye |