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 | 308.10 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 318.02 | 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 | 49.08 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 82.33 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 159.82 | J mol-1 K-1 |
| Rotational | 101.20 | J mol-1 K-1 |
| Vibrational | 40.60 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 301.62 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 1783.06 | kJ mol-1 |
Molecular Orbitals
- 1 -435.24 eV View
- 2 -435.24 eV View
- 3 -314.47 eV View
- 4 -314.46 eV View
- 5 -46.68 eV View
- 6 -46.32 eV View
- 7 -38.72 eV View
- 8 -33.36 eV View
- 9 -31.87 eV View
- 10 -31.63 eV View
- 11 -31.62 eV View
- 12 -31.41 eV View
- 13 -28.58 eV View
- 14 -28.34 eV View
- 15 -25.77 eV View
- 16 -21.44 eV View
- 17 -4.43 eV View
- 18 0.09 eV View
- 19 3.73 eV View
- 20 3.85 eV View
- 21 4.26 eV View
- 22 4.33 eV View
- 23 5.44 eV View
- 24 5.45 eV View
- 25 5.61 eV View
- 26 5.73 eV View
- 27 10.76 eV View
- 28 14.23 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 134.12 cm-1 View
- 2 157.53 cm-1 View
- 3 267.82 cm-1 View
- 4 330.66 cm-1 View
- 5 531.47 cm-1 View
- 6 904.50 cm-1 View
- 7 913.53 cm-1 View
- 8 970.57 cm-1 View
- 9 1064.85 cm-1 View
- 10 1071.30 cm-1 View
- 11 1111.04 cm-1 View
- 12 1132.02 cm-1 View
- 13 1157.38 cm-1 View
- 14 1247.87 cm-1 View
- 15 1248.16 cm-1 View
- 16 1586.07 cm-1 View
- 17 1589.66 cm-1 View
- 18 1704.02 cm-1 View
- 19 1705.04 cm-1 View
- 20 1706.35 cm-1 View
- 21 1706.40 cm-1 View
- 22 1839.85 cm-1 View
- 23 2874.39 cm-1 View
- 24 2882.04 cm-1 View
- 25 3361.36 cm-1 View
- 26 3362.14 cm-1 View
- 27 3374.73 cm-1 View
- 28 3374.76 cm-1 View
- 29 3514.34 cm-1 View
- 30 3518.51 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -876.58 | kJ mol-1 |
| Polar Solvation Energy | -888.06 | kJ mol-1 |
| Nonpolar Solvation Energy | 11.50 | kJ mol-1 |
| Surface Area | 80.68 | Å2 |
| Charge of Molecule | 2 | |
| Dipole | 0.00 | Debye |