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 | 217.29 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 227.20 | 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 | 59.93 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 93.19 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 165.67 | J mol-1 K-1 |
| Rotational | 111.88 | J mol-1 K-1 |
| Vibrational | 33.15 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 310.71 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 33.24 | kJ mol-1 |
Molecular Orbitals
- 1 -553.09 eV View
- 2 -418.98 eV View
- 3 -418.49 eV View
- 4 -303.55 eV View
- 5 -301.49 eV View
- 6 -301.43 eV View
- 7 -301.11 eV View
- 8 -37.25 eV View
- 9 -35.26 eV View
- 10 -28.77 eV View
- 11 -27.99 eV View
- 12 -23.06 eV View
- 13 -22.19 eV View
- 14 -18.87 eV View
- 15 -17.92 eV View
- 16 -16.96 eV View
- 17 -15.30 eV View
- 18 -14.96 eV View
- 19 -14.45 eV View
- 20 -13.54 eV View
- 21 -12.63 eV View
- 22 -11.52 eV View
- 23 -9.66 eV View
- 24 -8.35 eV View
- 25 -7.66 eV View
- 26 5.91 eV View
- 27 6.32 eV View
- 28 12.43 eV View
- 29 14.60 eV View
- 30 15.96 eV View
- 31 17.38 eV View
- 32 17.50 eV View
- 33 18.62 eV View
- 34 19.53 eV View
- 35 21.52 eV View
- 36 22.79 eV View
- 37 23.50 eV View
- 38 28.26 eV View
- 39 28.79 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 205.65 cm-1 View
- 2 374.95 cm-1 View
- 3 375.66 cm-1 View
- 4 423.24 cm-1 View
- 5 507.01 cm-1 View
- 6 540.27 cm-1 View
- 7 647.66 cm-1 View
- 8 701.81 cm-1 View
- 9 818.40 cm-1 View
- 10 891.22 cm-1 View
- 11 913.08 cm-1 View
- 12 999.98 cm-1 View
- 13 1033.57 cm-1 View
- 14 1071.70 cm-1 View
- 15 1076.18 cm-1 View
- 16 1135.94 cm-1 View
- 17 1150.05 cm-1 View
- 18 1306.54 cm-1 View
- 19 1386.05 cm-1 View
- 20 1546.91 cm-1 View
- 21 1567.07 cm-1 View
- 22 1721.74 cm-1 View
- 23 1756.74 cm-1 View
- 24 3045.11 cm-1 View
- 25 3071.64 cm-1 View
- 26 3087.53 cm-1 View
- 27 3853.72 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -14.31 | kJ mol-1 |
| Polar Solvation Energy | -22.70 | kJ mol-1 |
| Nonpolar Solvation Energy | 8.40 | kJ mol-1 |
| Surface Area | 94.94 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 3.32 | Debye |