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 | 164.97 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 174.89 | 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 | 59.79 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 93.05 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 164.16 | J mol-1 K-1 |
| Rotational | 111.77 | J mol-1 K-1 |
| Vibrational | 52.80 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 328.73 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -176.14 | kJ mol-1 |
Molecular Orbitals
- 1 -553.27 eV View
- 2 -552.58 eV View
- 3 -418.33 eV View
- 4 -304.09 eV View
- 5 -303.62 eV View
- 6 -301.37 eV View
- 7 -37.36 eV View
- 8 -36.60 eV View
- 9 -32.14 eV View
- 10 -26.73 eV View
- 11 -21.73 eV View
- 12 -19.02 eV View
- 13 -18.00 eV View
- 14 -17.25 eV View
- 15 -15.08 eV View
- 16 -13.75 eV View
- 17 -13.23 eV View
- 18 -12.64 eV View
- 19 -11.92 eV View
- 20 -11.37 eV View
- 21 -10.99 eV View
- 22 -9.78 eV View
- 23 6.83 eV View
- 24 8.91 eV View
- 25 9.47 eV View
- 26 15.25 eV View
- 27 15.48 eV View
- 28 15.99 eV View
- 29 17.52 eV View
- 30 19.43 eV View
- 31 19.66 eV View
- 32 25.81 eV View
- 33 35.81 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 66.46 cm-1 View
- 2 207.95 cm-1 View
- 3 267.62 cm-1 View
- 4 285.83 cm-1 View
- 5 362.45 cm-1 View
- 6 494.61 cm-1 View
- 7 556.31 cm-1 View
- 8 651.44 cm-1 View
- 9 920.37 cm-1 View
- 10 995.30 cm-1 View
- 11 1027.47 cm-1 View
- 12 1076.63 cm-1 View
- 13 1175.38 cm-1 View
- 14 1208.64 cm-1 View
- 15 1312.43 cm-1 View
- 16 1376.91 cm-1 View
- 17 1987.86 cm-1 View
- 18 2463.61 cm-1 View
- 19 2823.13 cm-1 View
- 20 2953.42 cm-1 View
- 21 3898.01 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -13.97 | kJ mol-1 |
| Polar Solvation Energy | -28.42 | kJ mol-1 |
| Nonpolar Solvation Energy | 14.46 | kJ mol-1 |
| Surface Area | 96.86 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 3.14 | Debye |