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 | 301.85 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 311.77 | 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 | 62.30 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 95.56 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 162.09 | J mol-1 K-1 |
| Rotational | 107.18 | J mol-1 K-1 |
| Vibrational | 60.62 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 329.88 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -228.59 | kJ mol-1 |
Molecular Orbitals
- 1 -551.97 eV View
- 2 -302.49 eV View
- 3 -300.85 eV View
- 4 -300.83 eV View
- 5 -300.46 eV View
- 6 -36.20 eV View
- 7 -28.32 eV View
- 8 -25.13 eV View
- 9 -21.43 eV View
- 10 -20.24 eV View
- 11 -16.88 eV View
- 12 -16.31 eV View
- 13 -14.86 eV View
- 14 -14.76 eV View
- 15 -13.98 eV View
- 16 -12.82 eV View
- 17 -12.52 eV View
- 18 -12.07 eV View
- 19 -11.04 eV View
- 20 -8.98 eV View
- 21 8.07 eV View
- 22 15.77 eV View
- 23 16.60 eV View
- 24 17.01 eV View
- 25 18.21 eV View
- 26 18.96 eV View
- 27 19.48 eV View
- 28 20.40 eV View
- 29 20.63 eV View
- 30 20.99 eV View
- 31 21.50 eV View
- 32 21.64 eV View
- 33 26.86 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 63.10 cm-1 View
- 2 88.13 cm-1 View
- 3 198.02 cm-1 View
- 4 264.15 cm-1 View
- 5 424.66 cm-1 View
- 6 528.14 cm-1 View
- 7 762.18 cm-1 View
- 8 840.83 cm-1 View
- 9 942.27 cm-1 View
- 10 962.29 cm-1 View
- 11 1039.24 cm-1 View
- 12 1111.30 cm-1 View
- 13 1128.33 cm-1 View
- 14 1137.88 cm-1 View
- 15 1142.95 cm-1 View
- 16 1152.39 cm-1 View
- 17 1206.37 cm-1 View
- 18 1265.59 cm-1 View
- 19 1371.16 cm-1 View
- 20 1381.80 cm-1 View
- 21 1407.75 cm-1 View
- 22 1408.68 cm-1 View
- 23 1411.05 cm-1 View
- 24 1431.00 cm-1 View
- 25 1985.40 cm-1 View
- 26 2930.08 cm-1 View
- 27 2948.32 cm-1 View
- 28 2960.53 cm-1 View
- 29 3033.04 cm-1 View
- 30 3036.25 cm-1 View
- 31 3079.12 cm-1 View
- 32 3085.15 cm-1 View
- 33 3181.48 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 3.79 | kJ mol-1 |
| Polar Solvation Energy | -14.83 | kJ mol-1 |
| Nonpolar Solvation Energy | 18.64 | kJ mol-1 |
| Surface Area | 86.86 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 3.12 | Debye |