Acetonitrile
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 | 119.86 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 129.78 | 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 | 18.07 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 51.33 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 155.07 | J mol-1 K-1 |
| Rotational | 86.58 | J mol-1 K-1 |
| Vibrational | 8.84 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 250.48 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 97.36 | kJ mol-1 |
Molecular Orbitals
- 1 -417.68 eV View
- 2 -302.32 eV View
- 3 -301.09 eV View
- 4 -31.72 eV View
- 5 -26.91 eV View
- 6 -17.62 eV View
- 7 -16.07 eV View
- 8 -16.07 eV View
- 9 -12.75 eV View
- 10 -10.96 eV View
- 11 -10.96 eV View
- 12 9.66 eV View
- 13 9.66 eV View
- 14 16.39 eV View
- 15 18.68 eV View
- 16 18.68 eV View
- 17 18.69 eV View
- 18 36.47 eV View
Vibrational Frequencies
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| Balls |
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Aqueous Solvation Energy at 298.15 K
| Surface |
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| Dipole |
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| Translucent Molecule |
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| Property | Value | Unit |
| Total Solvation Energy | -9.07 | kJ mol-1 |
| Polar Solvation Energy | -17.37 | kJ mol-1 |
| Nonpolar Solvation Energy | 8.28 | kJ mol-1 |
| Surface Area | 69.26 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 4.05 | Debye |