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 | 339.09 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 349.01 | 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 | 85.06 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 118.32 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 165.68 | J mol-1 K-1 |
| Rotational | 113.65 | J mol-1 K-1 |
| Vibrational | 76.28 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 355.61 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 126.77 | kJ mol-1 |
Molecular Orbitals
- 1 -420.07 eV View
- 2 -417.35 eV View
- 3 -300.83 eV View
- 4 -300.52 eV View
- 5 -300.50 eV View
- 6 -300.25 eV View
- 7 -299.58 eV View
- 8 -35.16 eV View
- 9 -28.37 eV View
- 10 -27.36 eV View
- 11 -24.97 eV View
- 12 -24.21 eV View
- 13 -20.08 eV View
- 14 -18.56 eV View
- 15 -18.01 eV View
- 16 -15.46 eV View
- 17 -15.43 eV View
- 18 -14.31 eV View
- 19 -14.05 eV View
- 20 -13.81 eV View
- 21 -13.78 eV View
- 22 -13.09 eV View
- 23 -12.42 eV View
- 24 -9.50 eV View
- 25 -7.53 eV View
- 26 -6.94 eV View
- 27 7.83 eV View
- 28 10.06 eV View
- 29 15.57 eV View
- 30 16.13 eV View
- 31 17.45 eV View
- 32 17.59 eV View
- 33 18.86 eV View
- 34 19.48 eV View
- 35 19.55 eV View
- 36 19.87 eV View
- 37 19.97 eV View
- 38 20.40 eV View
- 39 21.13 eV View
- 40 22.07 eV View
- 41 25.69 eV View
- 42 26.89 eV View
- 43 29.75 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 50.86 cm-1 View
- 2 94.35 cm-1 View
- 3 213.57 cm-1 View
- 4 266.97 cm-1 View
- 5 269.52 cm-1 View
- 6 341.25 cm-1 View
- 7 421.46 cm-1 View
- 8 549.47 cm-1 View
- 9 628.64 cm-1 View
- 10 657.80 cm-1 View
- 11 795.49 cm-1 View
- 12 839.05 cm-1 View
- 13 894.73 cm-1 View
- 14 979.36 cm-1 View
- 15 987.23 cm-1 View
- 16 995.13 cm-1 View
- 17 1015.97 cm-1 View
- 18 1079.44 cm-1 View
- 19 1136.44 cm-1 View
- 20 1233.73 cm-1 View
- 21 1268.55 cm-1 View
- 22 1364.98 cm-1 View
- 23 1388.94 cm-1 View
- 24 1389.05 cm-1 View
- 25 1390.59 cm-1 View
- 26 1396.55 cm-1 View
- 27 1404.06 cm-1 View
- 28 1454.40 cm-1 View
- 29 1508.88 cm-1 View
- 30 1692.68 cm-1 View
- 31 1739.56 cm-1 View
- 32 3064.33 cm-1 View
- 33 3071.37 cm-1 View
- 34 3072.04 cm-1 View
- 35 3077.97 cm-1 View
- 36 3120.84 cm-1 View
- 37 3164.08 cm-1 View
- 38 3165.74 cm-1 View
- 39 3462.50 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -4.72 | kJ mol-1 |
| Polar Solvation Energy | -22.08 | kJ mol-1 |
| Nonpolar Solvation Energy | 17.35 | kJ mol-1 |
| Surface Area | 102.46 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 2.83 | Debye |