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 | 309.83 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 319.75 | 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 | 62.13 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 95.39 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 159.18 | J mol-1 K-1 |
| Rotational | 102.33 | J mol-1 K-1 |
| Vibrational | 58.69 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 320.20 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 743.41 | kJ mol-1 |
Molecular Orbitals
- 1 -312.10 eV View
- 2 -307.51 eV View
- 3 -307.51 eV View
- 4 -307.50 eV View
- 5 -36.73 eV View
- 6 -31.81 eV View
- 7 -31.81 eV View
- 8 -25.79 eV View
- 9 -22.94 eV View
- 10 -22.94 eV View
- 11 -22.31 eV View
- 12 -20.17 eV View
- 13 -20.17 eV View
- 14 -19.71 eV View
- 15 -19.54 eV View
- 16 -19.54 eV View
- 17 -3.30 eV View
- 18 9.76 eV View
- 19 9.76 eV View
- 20 11.33 eV View
- 21 11.44 eV View
- 22 11.44 eV View
- 23 12.79 eV View
- 24 13.20 eV View
- 25 13.78 eV View
- 26 14.13 eV View
- 27 14.14 eV View
- 28 16.64 eV View
- 29 16.65 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 81.98 cm-1 View
- 2 84.39 cm-1 View
- 3 155.38 cm-1 View
- 4 413.20 cm-1 View
- 5 413.40 cm-1 View
- 6 469.97 cm-1 View
- 7 792.45 cm-1 View
- 8 793.18 cm-1 View
- 9 901.92 cm-1 View
- 10 953.32 cm-1 View
- 11 953.52 cm-1 View
- 12 973.74 cm-1 View
- 13 1060.54 cm-1 View
- 14 1272.52 cm-1 View
- 15 1272.67 cm-1 View
- 16 1304.96 cm-1 View
- 17 1316.99 cm-1 View
- 18 1317.07 cm-1 View
- 19 1320.92 cm-1 View
- 20 1321.51 cm-1 View
- 21 1322.00 cm-1 View
- 22 1378.27 cm-1 View
- 23 1507.01 cm-1 View
- 24 1507.25 cm-1 View
- 25 2969.48 cm-1 View
- 26 2969.65 cm-1 View
- 27 2972.30 cm-1 View
- 28 3040.30 cm-1 View
- 29 3040.48 cm-1 View
- 30 3040.79 cm-1 View
- 31 3112.68 cm-1 View
- 32 3112.95 cm-1 View
- 33 3122.36 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -205.71 | kJ mol-1 |
| Polar Solvation Energy | -219.29 | kJ mol-1 |
| Nonpolar Solvation Energy | 13.59 | kJ mol-1 |
| Surface Area | 85.04 | Å2 |
| Charge of Molecule | 1 | |
| Dipole | 0.04 | Debye |