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 | 282.95 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 292.87 | 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 | 79.78 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 113.03 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 168.35 | J mol-1 K-1 |
| Rotational | 117.69 | J mol-1 K-1 |
| Vibrational | 45.33 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 331.37 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 357.22 | kJ mol-1 |
Molecular Orbitals
- 1 -420.26 eV View
- 2 -419.96 eV View
- 3 -418.63 eV View
- 4 -302.02 eV View
- 5 -301.16 eV View
- 6 -300.93 eV View
- 7 -300.83 eV View
- 8 -300.82 eV View
- 9 -300.48 eV View
- 10 -37.54 eV View
- 11 -31.17 eV View
- 12 -30.20 eV View
- 13 -26.86 eV View
- 14 -26.49 eV View
- 15 -22.43 eV View
- 16 -21.67 eV View
- 17 -21.01 eV View
- 18 -18.85 eV View
- 19 -17.44 eV View
- 20 -16.28 eV View
- 21 -15.99 eV View
- 22 -15.61 eV View
- 23 -15.19 eV View
- 24 -13.06 eV View
- 25 -12.87 eV View
- 26 -12.27 eV View
- 27 -12.00 eV View
- 28 -10.53 eV View
- 29 -9.37 eV View
- 30 -7.76 eV View
- 31 -7.43 eV View
- 32 5.57 eV View
- 33 7.07 eV View
- 34 8.75 eV View
- 35 13.32 eV View
- 36 14.35 eV View
- 37 14.69 eV View
- 38 16.23 eV View
- 39 16.66 eV View
- 40 18.33 eV View
- 41 18.57 eV View
- 42 19.21 eV View
- 43 19.94 eV View
- 44 21.69 eV View
- 45 23.35 eV View
- 46 24.17 eV View
- 47 24.99 eV View
- 48 25.65 eV View
- 49 29.38 eV View
- 50 30.64 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 205.20 cm-1 View
- 2 229.91 cm-1 View
- 3 345.43 cm-1 View
- 4 397.78 cm-1 View
- 5 429.53 cm-1 View
- 6 500.42 cm-1 View
- 7 552.19 cm-1 View
- 8 585.79 cm-1 View
- 9 612.00 cm-1 View
- 10 742.76 cm-1 View
- 11 777.91 cm-1 View
- 12 810.67 cm-1 View
- 13 869.50 cm-1 View
- 14 884.71 cm-1 View
- 15 962.51 cm-1 View
- 16 965.86 cm-1 View
- 17 984.09 cm-1 View
- 18 1007.75 cm-1 View
- 19 1084.12 cm-1 View
- 20 1113.15 cm-1 View
- 21 1151.87 cm-1 View
- 22 1190.60 cm-1 View
- 23 1253.98 cm-1 View
- 24 1288.63 cm-1 View
- 25 1346.50 cm-1 View
- 26 1402.27 cm-1 View
- 27 1491.17 cm-1 View
- 28 1626.54 cm-1 View
- 29 1679.88 cm-1 View
- 30 1791.72 cm-1 View
- 31 1805.15 cm-1 View
- 32 3050.86 cm-1 View
- 33 3061.49 cm-1 View
- 34 3078.74 cm-1 View
- 35 3083.44 cm-1 View
- 36 3432.92 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -14.07 | kJ mol-1 |
| Polar Solvation Energy | -25.31 | kJ mol-1 |
| Nonpolar Solvation Energy | 11.24 | kJ mol-1 |
| Surface Area | 105.25 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 4.96 | Debye |