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 | 173.42 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 183.33 | 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 | 24.89 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 58.15 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 156.23 | J mol-1 K-1 |
| Rotational | 92.53 | J mol-1 K-1 |
| Vibrational | 16.06 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 264.83 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -187.05 | kJ mol-1 |
Molecular Orbitals
- 1 -532.67 eV View
- 2 -293.37 eV View
- 3 -292.75 eV View
- 4 -22.36 eV View
- 5 -18.42 eV View
- 6 -12.92 eV View
- 7 -8.73 eV View
- 8 -8.09 eV View
- 9 -5.98 eV View
- 10 -5.60 eV View
- 11 -1.09 eV View
- 12 4.03 eV View
- 13 4.08 eV View
- 14 24.24 eV View
- 15 24.51 eV View
- 16 25.75 eV View
- 17 26.39 eV View
- 18 27.65 eV View
- 19 28.02 eV View
- 20 34.53 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 170.42 cm-1 View
- 2 469.69 cm-1 View
- 3 818.48 cm-1 View
- 4 908.62 cm-1 View
- 5 1010.34 cm-1 View
- 6 1090.81 cm-1 View
- 7 1101.98 cm-1 View
- 8 1230.14 cm-1 View
- 9 1344.64 cm-1 View
- 10 1356.18 cm-1 View
- 11 1419.89 cm-1 View
- 12 1435.82 cm-1 View
- 13 1476.14 cm-1 View
- 14 2605.42 cm-1 View
- 15 2735.19 cm-1 View
- 16 3065.52 cm-1 View
- 17 3080.12 cm-1 View
- 18 3182.04 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -311.61 | kJ mol-1 |
| Polar Solvation Energy | -320.46 | kJ mol-1 |
| Nonpolar Solvation Energy | 8.86 | kJ mol-1 |
| Surface Area | 68.62 | Å2 |
| Charge of Molecule | -1 | |
| Dipole | 5.02 | Debye |