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 | 313.39 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 323.30 | 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 | 72.56 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 105.82 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 166.18 | J mol-1 K-1 |
| Rotational | 112.62 | J mol-1 K-1 |
| Vibrational | 51.99 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 330.79 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 45.86 | kJ mol-1 |
Molecular Orbitals
- 1 -2472.53 eV View
- 2 -301.64 eV View
- 3 -301.43 eV View
- 4 -300.64 eV View
- 5 -300.37 eV View
- 6 -300.31 eV View
- 7 -237.95 eV View
- 8 -173.63 eV View
- 9 -173.57 eV View
- 10 -173.48 eV View
- 11 -29.88 eV View
- 12 -26.90 eV View
- 13 -25.06 eV View
- 14 -23.36 eV View
- 15 -19.98 eV View
- 16 -18.88 eV View
- 17 -17.09 eV View
- 18 -15.88 eV View
- 19 -15.13 eV View
- 20 -14.79 eV View
- 21 -13.64 eV View
- 22 -13.38 eV View
- 23 -12.25 eV View
- 24 -11.41 eV View
- 25 -9.90 eV View
- 26 -8.66 eV View
- 27 -7.51 eV View
- 28 8.09 eV View
- 29 10.19 eV View
- 30 11.75 eV View
- 31 16.73 eV View
- 32 16.90 eV View
- 33 18.15 eV View
- 34 18.31 eV View
- 35 18.75 eV View
- 36 19.12 eV View
- 37 19.61 eV View
- 38 20.06 eV View
- 39 20.17 eV View
- 40 20.76 eV View
- 41 24.84 eV View
- 42 27.81 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 102.02 cm-1 View
- 2 166.11 cm-1 View
- 3 274.69 cm-1 View
- 4 301.35 cm-1 View
- 5 451.32 cm-1 View
- 6 527.30 cm-1 View
- 7 631.15 cm-1 View
- 8 710.60 cm-1 View
- 9 762.88 cm-1 View
- 10 804.43 cm-1 View
- 11 867.94 cm-1 View
- 12 957.44 cm-1 View
- 13 962.64 cm-1 View
- 14 1007.94 cm-1 View
- 15 1020.48 cm-1 View
- 16 1049.02 cm-1 View
- 17 1053.80 cm-1 View
- 18 1108.49 cm-1 View
- 19 1120.08 cm-1 View
- 20 1188.74 cm-1 View
- 21 1208.38 cm-1 View
- 22 1296.50 cm-1 View
- 23 1352.65 cm-1 View
- 24 1387.59 cm-1 View
- 25 1392.95 cm-1 View
- 26 1399.08 cm-1 View
- 27 1401.81 cm-1 View
- 28 1841.55 cm-1 View
- 29 2913.13 cm-1 View
- 30 2995.44 cm-1 View
- 31 3067.52 cm-1 View
- 32 3077.57 cm-1 View
- 33 3084.07 cm-1 View
- 34 3084.70 cm-1 View
- 35 3103.29 cm-1 View
- 36 3176.94 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -3.16 | kJ mol-1 |
| Polar Solvation Energy | -22.05 | kJ mol-1 |
| Nonpolar Solvation Energy | 18.89 | kJ mol-1 |
| Surface Area | 106.44 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 2.95 | Debye |