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 | 317.36 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 327.27 | 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 | 88.34 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 121.60 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 168.14 | J mol-1 K-1 |
| Rotational | 120.27 | J mol-1 K-1 |
| Vibrational | 71.52 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 359.92 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -302.44 | kJ mol-1 |
Molecular Orbitals
- 1 -552.01 eV View
- 2 -550.75 eV View
- 3 -417.78 eV View
- 4 -417.62 eV View
- 5 -415.82 eV View
- 6 -303.80 eV View
- 7 -303.49 eV View
- 8 -302.18 eV View
- 9 -37.59 eV View
- 10 -34.29 eV View
- 11 -33.30 eV View
- 12 -30.65 eV View
- 13 -29.43 eV View
- 14 -25.24 eV View
- 15 -20.36 eV View
- 16 -19.96 eV View
- 17 -17.69 eV View
- 18 -17.29 eV View
- 19 -17.07 eV View
- 20 -15.95 eV View
- 21 -15.78 eV View
- 22 -15.22 eV View
- 23 -13.74 eV View
- 24 -13.24 eV View
- 25 -12.41 eV View
- 26 -12.27 eV View
- 27 -9.89 eV View
- 28 -9.38 eV View
- 29 -9.15 eV View
- 30 -8.78 eV View
- 31 -7.78 eV View
- 32 8.06 eV View
- 33 8.75 eV View
- 34 14.86 eV View
- 35 15.31 eV View
- 36 16.08 eV View
- 37 16.70 eV View
- 38 17.82 eV View
- 39 18.27 eV View
- 40 19.17 eV View
- 41 19.29 eV View
- 42 19.59 eV View
- 43 20.32 eV View
- 44 22.18 eV View
- 45 23.13 eV View
- 46 27.14 eV View
- 47 27.50 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 5.76 cm-1 View
- 2 10.80 cm-1 View
- 3 34.19 cm-1 View
- 4 217.32 cm-1 View
- 5 242.86 cm-1 View
- 6 260.32 cm-1 View
- 7 376.78 cm-1 View
- 8 419.95 cm-1 View
- 9 464.18 cm-1 View
- 10 494.40 cm-1 View
- 11 530.50 cm-1 View
- 12 577.31 cm-1 View
- 13 678.37 cm-1 View
- 14 754.95 cm-1 View
- 15 820.55 cm-1 View
- 16 893.60 cm-1 View
- 17 914.60 cm-1 View
- 18 959.70 cm-1 View
- 19 986.81 cm-1 View
- 20 1081.08 cm-1 View
- 21 1107.96 cm-1 View
- 22 1114.37 cm-1 View
- 23 1128.86 cm-1 View
- 24 1241.68 cm-1 View
- 25 1265.26 cm-1 View
- 26 1306.22 cm-1 View
- 27 1367.42 cm-1 View
- 28 1415.97 cm-1 View
- 29 1438.03 cm-1 View
- 30 1669.83 cm-1 View
- 31 1801.76 cm-1 View
- 32 1985.25 cm-1 View
- 33 2925.26 cm-1 View
- 34 2990.40 cm-1 View
- 35 3373.33 cm-1 View
- 36 3410.38 cm-1 View
- 37 3462.38 cm-1 View
- 38 3526.06 cm-1 View
- 39 3850.77 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -23.20 | kJ mol-1 |
| Polar Solvation Energy | -40.33 | kJ mol-1 |
| Nonpolar Solvation Energy | 17.10 | kJ mol-1 |
| Surface Area | 120.00 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 4.39 | Debye |