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 | 306.40 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 316.32 | 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 | 49.21 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 82.47 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 159.82 | J mol-1 K-1 |
| Rotational | 102.69 | J mol-1 K-1 |
| Vibrational | 39.65 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 302.16 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 1828.98 | kJ mol-1 |
Molecular Orbitals
- 1 -435.53 eV View
- 2 -435.53 eV View
- 3 -314.38 eV View
- 4 -314.36 eV View
- 5 -47.04 eV View
- 6 -46.60 eV View
- 7 -38.74 eV View
- 8 -33.39 eV View
- 9 -32.61 eV View
- 10 -31.92 eV View
- 11 -31.70 eV View
- 12 -31.48 eV View
- 13 -29.97 eV View
- 14 -26.83 eV View
- 15 -25.70 eV View
- 16 -21.38 eV View
- 17 -4.33 eV View
- 18 0.44 eV View
- 19 2.85 eV View
- 20 3.00 eV View
- 21 3.98 eV View
- 22 4.10 eV View
- 23 5.01 eV View
- 24 5.11 eV View
- 25 5.35 eV View
- 26 6.31 eV View
- 27 11.00 eV View
- 28 14.92 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 134.92 cm-1 View
- 2 142.44 cm-1 View
- 3 282.97 cm-1 View
- 4 400.51 cm-1 View
- 5 604.72 cm-1 View
- 6 804.29 cm-1 View
- 7 899.06 cm-1 View
- 8 962.16 cm-1 View
- 9 1031.34 cm-1 View
- 10 1063.96 cm-1 View
- 11 1072.29 cm-1 View
- 12 1102.63 cm-1 View
- 13 1118.71 cm-1 View
- 14 1193.85 cm-1 View
- 15 1231.66 cm-1 View
- 16 1582.80 cm-1 View
- 17 1585.86 cm-1 View
- 18 1703.90 cm-1 View
- 19 1706.16 cm-1 View
- 20 1712.95 cm-1 View
- 21 1713.64 cm-1 View
- 22 1867.96 cm-1 View
- 23 2807.35 cm-1 View
- 24 2832.47 cm-1 View
- 25 3349.30 cm-1 View
- 26 3349.49 cm-1 View
- 27 3385.94 cm-1 View
- 28 3386.04 cm-1 View
- 29 3528.39 cm-1 View
- 30 3530.04 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -896.79 | kJ mol-1 |
| Polar Solvation Energy | -910.16 | kJ mol-1 |
| Nonpolar Solvation Energy | 13.38 | kJ mol-1 |
| Surface Area | 82.92 | Å2 |
| Charge of Molecule | 2 | |
| Dipole | 3.69 | Debye |