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 | 247.75 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 257.67 | 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 | 113.18 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 146.43 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 168.76 | J mol-1 K-1 |
| Rotational | 119.57 | J mol-1 K-1 |
| Vibrational | 135.38 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 423.71 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -287.99 | kJ mol-1 |
Molecular Orbitals
- 1 -555.25 eV View
- 2 -553.67 eV View
- 3 -553.15 eV View
- 4 -553.15 eV View
- 5 -551.47 eV View
- 6 -422.18 eV View
- 7 -304.35 eV View
- 8 -301.46 eV View
- 9 -40.92 eV View
- 10 -37.96 eV View
- 11 -35.79 eV View
- 12 -35.47 eV View
- 13 -33.23 eV View
- 14 -26.52 eV View
- 15 -24.31 eV View
- 16 -19.67 eV View
- 17 -18.26 eV View
- 18 -17.93 eV View
- 19 -17.02 eV View
- 20 -16.42 eV View
- 21 -16.27 eV View
- 22 -15.40 eV View
- 23 -14.59 eV View
- 24 -14.06 eV View
- 25 -13.87 eV View
- 26 -12.05 eV View
- 27 -11.71 eV View
- 28 -11.66 eV View
- 29 -11.12 eV View
- 30 -9.66 eV View
- 31 -9.43 eV View
- 32 -8.92 eV View
- 33 7.89 eV View
- 34 8.20 eV View
- 35 14.57 eV View
- 36 14.58 eV View
- 37 16.21 eV View
- 38 16.86 eV View
- 39 17.37 eV View
- 40 17.71 eV View
- 41 18.14 eV View
- 42 18.68 eV View
- 43 19.23 eV View
- 44 20.95 eV View
- 45 27.17 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 33.38 cm-1 View
- 2 53.99 cm-1 View
- 3 71.39 cm-1 View
- 4 117.33 cm-1 View
- 5 140.46 cm-1 View
- 6 175.74 cm-1 View
- 7 232.39 cm-1 View
- 8 263.06 cm-1 View
- 9 292.08 cm-1 View
- 10 387.82 cm-1 View
- 11 401.72 cm-1 View
- 12 459.95 cm-1 View
- 13 564.46 cm-1 View
- 14 573.15 cm-1 View
- 15 767.86 cm-1 View
- 16 916.55 cm-1 View
- 17 951.76 cm-1 View
- 18 977.16 cm-1 View
- 19 997.60 cm-1 View
- 20 1019.86 cm-1 View
- 21 1081.34 cm-1 View
- 22 1332.44 cm-1 View
- 23 1376.73 cm-1 View
- 24 1385.35 cm-1 View
- 25 1400.40 cm-1 View
- 26 1479.65 cm-1 View
- 27 1500.62 cm-1 View
- 28 1981.33 cm-1 View
- 29 3084.27 cm-1 View
- 30 3089.24 cm-1 View
- 31 3176.23 cm-1 View
- 32 3928.98 cm-1 View
- 33 3929.81 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -21.68 | kJ mol-1 |
| Polar Solvation Energy | -38.05 | kJ mol-1 |
| Nonpolar Solvation Energy | 16.39 | kJ mol-1 |
| Surface Area | 120.98 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 5.67 | Debye |