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 | 151.41 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 161.32 | 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 | 23.82 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 57.08 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 156.50 | J mol-1 K-1 |
| Rotational | 90.23 | J mol-1 K-1 |
| Vibrational | 9.62 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 256.35 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 554.83 | kJ mol-1 |
Molecular Orbitals
- 1 -562.67 eV View
- 2 -427.95 eV View
- 3 -314.02 eV View
- 4 -45.89 eV View
- 5 -40.33 eV View
- 6 -31.13 eV View
- 7 -27.34 eV View
- 8 -27.13 eV View
- 9 -23.45 eV View
- 10 -22.76 eV View
- 11 -20.90 eV View
- 12 -18.32 eV View
- 13 -1.33 eV View
- 14 7.32 eV View
- 15 7.59 eV View
- 16 8.66 eV View
- 17 10.89 eV View
- 18 14.82 eV View
- 19 16.42 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 502.15 cm-1 View
- 2 515.87 cm-1 View
- 3 638.63 cm-1 View
- 4 700.34 cm-1 View
- 5 957.86 cm-1 View
- 6 1008.14 cm-1 View
- 7 1067.99 cm-1 View
- 8 1265.42 cm-1 View
- 9 1433.72 cm-1 View
- 10 1577.42 cm-1 View
- 11 1719.10 cm-1 View
- 12 2888.81 cm-1 View
- 13 3425.32 cm-1 View
- 14 3481.18 cm-1 View
- 15 3771.49 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -259.35 | kJ mol-1 |
| Polar Solvation Energy | -265.86 | kJ mol-1 |
| Nonpolar Solvation Energy | 6.48 | kJ mol-1 |
| Surface Area | 61.90 | Å2 |
| Charge of Molecule | 1 | |
| Dipole | 3.77 | Debye |