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 | 133.90 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 143.81 | 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 | 37.70 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 70.96 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 163.40 | J mol-1 K-1 |
| Rotational | 105.77 | J mol-1 K-1 |
| Vibrational | 18.42 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 287.59 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 178.21 | kJ mol-1 |
Molecular Orbitals
- 1 -410.32 eV View
- 2 -409.20 eV View
- 3 -409.19 eV View
- 4 -295.86 eV View
- 5 -295.85 eV View
- 6 -290.29 eV View
- 7 -27.66 eV View
- 8 -23.41 eV View
- 9 -23.41 eV View
- 10 -16.23 eV View
- 11 -15.35 eV View
- 12 -11.38 eV View
- 13 -9.84 eV View
- 14 -8.38 eV View
- 15 -7.59 eV View
- 16 -6.51 eV View
- 17 -3.31 eV View
- 18 -3.04 eV View
- 19 -1.61 eV View
- 20 -1.51 eV View
- 21 1.13 eV View
- 22 12.69 eV View
- 23 13.55 eV View
- 24 19.82 eV View
- 25 22.51 eV View
- 26 23.39 eV View
- 27 26.13 eV View
- 28 26.64 eV View
- 29 29.56 eV View
- 30 29.78 eV View
- 31 31.78 eV View
- 32 36.08 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 319.42 cm-1 View
- 2 335.10 cm-1 View
- 3 628.95 cm-1 View
- 4 633.16 cm-1 View
- 5 687.44 cm-1 View
- 6 881.99 cm-1 View
- 7 910.04 cm-1 View
- 8 977.44 cm-1 View
- 9 979.54 cm-1 View
- 10 1022.81 cm-1 View
- 11 1059.70 cm-1 View
- 12 1215.19 cm-1 View
- 13 1385.88 cm-1 View
- 14 1403.25 cm-1 View
- 15 1627.02 cm-1 View
- 16 1679.26 cm-1 View
- 17 2995.41 cm-1 View
- 18 2999.30 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -280.50 | kJ mol-1 |
| Polar Solvation Energy | -287.25 | kJ mol-1 |
| Nonpolar Solvation Energy | 6.73 | kJ mol-1 |
| Surface Area | 93.60 | Å2 |
| Charge of Molecule | -1 | |
| Dipole | 5.93 | Debye |