Butanenitrile
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 | 274.13 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 284.04 | 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 | 57.84 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 91.10 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 161.56 | J mol-1 K-1 |
| Rotational | 106.27 | J mol-1 K-1 |
| Vibrational | 48.89 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 316.72 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 54.91 | kJ mol-1 |
Molecular Orbitals
- 1 -417.49 eV View
- 2 -302.22 eV View
- 3 -301.36 eV View
- 4 -300.84 eV View
- 5 -300.77 eV View
- 6 -31.62 eV View
- 7 -28.75 eV View
- 8 -25.55 eV View
- 9 -21.83 eV View
- 10 -17.82 eV View
- 11 -17.25 eV View
- 12 -15.50 eV View
- 13 -14.82 eV View
- 14 -13.70 eV View
- 15 -13.10 eV View
- 16 -12.58 eV View
- 17 -12.41 eV View
- 18 -10.76 eV View
- 19 -10.70 eV View
- 20 9.78 eV View
- 21 9.84 eV View
- 22 15.61 eV View
- 23 15.74 eV View
- 24 17.14 eV View
- 25 18.12 eV View
- 26 18.70 eV View
- 27 19.30 eV View
- 28 19.97 eV View
- 29 20.31 eV View
- 30 20.70 eV View
- 31 21.32 eV View
- 32 36.67 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 79.47 cm-1 View
- 2 193.46 cm-1 View
- 3 196.73 cm-1 View
- 4 386.40 cm-1 View
- 5 417.66 cm-1 View
- 6 569.83 cm-1 View
- 7 784.97 cm-1 View
- 8 902.32 cm-1 View
- 9 942.79 cm-1 View
- 10 1016.37 cm-1 View
- 11 1041.61 cm-1 View
- 12 1126.92 cm-1 View
- 13 1127.38 cm-1 View
- 14 1132.13 cm-1 View
- 15 1140.71 cm-1 View
- 16 1255.87 cm-1 View
- 17 1367.43 cm-1 View
- 18 1372.43 cm-1 View
- 19 1401.61 cm-1 View
- 20 1407.84 cm-1 View
- 21 1408.55 cm-1 View
- 22 1429.93 cm-1 View
- 23 2461.53 cm-1 View
- 24 2940.92 cm-1 View
- 25 2964.67 cm-1 View
- 26 3012.02 cm-1 View
- 27 3042.05 cm-1 View
- 28 3079.28 cm-1 View
- 29 3085.55 cm-1 View
- 30 3181.66 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -0.61 | kJ mol-1 |
| Polar Solvation Energy | -15.83 | kJ mol-1 |
| Nonpolar Solvation Energy | 15.22 | kJ mol-1 |
| Surface Area | 101.68 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 4.10 | Debye |