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 | 418.88 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 428.79 | 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 | 85.34 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 118.60 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 162.44 | J mol-1 K-1 |
| Rotational | 107.34 | J mol-1 K-1 |
| Vibrational | 61.63 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 331.40 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 624.59 | kJ mol-1 |
Molecular Orbitals
- 1 -428.88 eV View
- 2 -307.88 eV View
- 3 -307.88 eV View
- 4 -307.88 eV View
- 5 -307.87 eV View
- 6 -40.71 eV View
- 7 -31.35 eV View
- 8 -31.35 eV View
- 9 -31.35 eV View
- 10 -27.52 eV View
- 11 -23.29 eV View
- 12 -23.29 eV View
- 13 -23.29 eV View
- 14 -20.75 eV View
- 15 -20.75 eV View
- 16 -19.51 eV View
- 17 -19.50 eV View
- 18 -19.50 eV View
- 19 -19.14 eV View
- 20 -19.14 eV View
- 21 -19.14 eV View
- 22 7.20 eV View
- 23 8.06 eV View
- 24 8.06 eV View
- 25 8.06 eV View
- 26 11.91 eV View
- 27 11.91 eV View
- 28 12.55 eV View
- 29 13.13 eV View
- 30 13.13 eV View
- 31 13.13 eV View
- 32 13.63 eV View
- 33 13.63 eV View
- 34 13.63 eV View
- 35 14.45 eV View
- 36 14.46 eV View
- 37 14.46 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 148.75 cm-1 View
- 2 208.54 cm-1 View
- 3 209.18 cm-1 View
- 4 209.89 cm-1 View
- 5 356.87 cm-1 View
- 6 357.04 cm-1 View
- 7 469.40 cm-1 View
- 8 469.71 cm-1 View
- 9 469.83 cm-1 View
- 10 855.94 cm-1 View
- 11 923.27 cm-1 View
- 12 923.45 cm-1 View
- 13 923.49 cm-1 View
- 14 969.69 cm-1 View
- 15 969.82 cm-1 View
- 16 969.88 cm-1 View
- 17 1021.68 cm-1 View
- 18 1021.74 cm-1 View
- 19 1237.96 cm-1 View
- 20 1238.09 cm-1 View
- 21 1238.10 cm-1 View
- 22 1336.51 cm-1 View
- 23 1339.81 cm-1 View
- 24 1339.83 cm-1 View
- 25 1339.88 cm-1 View
- 26 1353.40 cm-1 View
- 27 1353.43 cm-1 View
- 28 1353.53 cm-1 View
- 29 1361.64 cm-1 View
- 30 1361.75 cm-1 View
- 31 1373.02 cm-1 View
- 32 1373.06 cm-1 View
- 33 1373.13 cm-1 View
- 34 3028.64 cm-1 View
- 35 3028.92 cm-1 View
- 36 3029.33 cm-1 View
- 37 3031.67 cm-1 View
- 38 3031.88 cm-1 View
- 39 3031.99 cm-1 View
- 40 3032.91 cm-1 View
- 41 3033.00 cm-1 View
- 42 3111.47 cm-1 View
- 43 3111.68 cm-1 View
- 44 3111.99 cm-1 View
- 45 3113.17 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -184.71 | kJ mol-1 |
| Polar Solvation Energy | -199.01 | kJ mol-1 |
| Nonpolar Solvation Energy | 14.30 | kJ mol-1 |
| Surface Area | 86.89 | Å2 |
| Charge of Molecule | 1 | |
| Dipole | 0.03 | Debye |