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 | 349.87 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 359.78 | 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 | 101.81 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 135.07 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 168.46 | J mol-1 K-1 |
| Rotational | 117.54 | J mol-1 K-1 |
| Vibrational | 84.73 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 370.73 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -789.27 | kJ mol-1 |
Molecular Orbitals
- 1 -551.54 eV View
- 2 -551.23 eV View
- 3 -551.11 eV View
- 4 -551.03 eV View
- 5 -303.34 eV View
- 6 -303.33 eV View
- 7 -302.49 eV View
- 8 -301.05 eV View
- 9 -37.36 eV View
- 10 -35.76 eV View
- 11 -35.52 eV View
- 12 -33.88 eV View
- 13 -27.38 eV View
- 14 -24.92 eV View
- 15 -21.36 eV View
- 16 -20.74 eV View
- 17 -18.32 eV View
- 18 -17.84 eV View
- 19 -16.41 eV View
- 20 -16.02 eV View
- 21 -15.91 eV View
- 22 -15.18 eV View
- 23 -14.21 eV View
- 24 -13.27 eV View
- 25 -12.82 eV View
- 26 -11.90 eV View
- 27 -11.48 eV View
- 28 -10.87 eV View
- 29 -10.09 eV View
- 30 -9.79 eV View
- 31 -9.51 eV View
- 32 -8.95 eV View
- 33 13.64 eV View
- 34 13.83 eV View
- 35 14.54 eV View
- 36 15.79 eV View
- 37 17.00 eV View
- 38 17.37 eV View
- 39 17.64 eV View
- 40 17.93 eV View
- 41 18.47 eV View
- 42 19.35 eV View
- 43 19.66 eV View
- 44 19.83 eV View
- 45 20.82 eV View
- 46 21.55 eV View
- 47 22.32 eV View
- 48 22.39 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 60.84 cm-1 View
- 2 84.42 cm-1 View
- 3 240.53 cm-1 View
- 4 270.96 cm-1 View
- 5 309.56 cm-1 View
- 6 320.56 cm-1 View
- 7 366.68 cm-1 View
- 8 391.63 cm-1 View
- 9 424.87 cm-1 View
- 10 479.01 cm-1 View
- 11 554.18 cm-1 View
- 12 673.71 cm-1 View
- 13 735.05 cm-1 View
- 14 912.59 cm-1 View
- 15 941.06 cm-1 View
- 16 964.11 cm-1 View
- 17 977.87 cm-1 View
- 18 1029.56 cm-1 View
- 19 1055.78 cm-1 View
- 20 1075.49 cm-1 View
- 21 1096.56 cm-1 View
- 22 1114.51 cm-1 View
- 23 1124.20 cm-1 View
- 24 1169.80 cm-1 View
- 25 1205.31 cm-1 View
- 26 1253.40 cm-1 View
- 27 1275.33 cm-1 View
- 28 1324.90 cm-1 View
- 29 1353.57 cm-1 View
- 30 1358.08 cm-1 View
- 31 1377.52 cm-1 View
- 32 1406.48 cm-1 View
- 33 1412.17 cm-1 View
- 34 1418.14 cm-1 View
- 35 2853.70 cm-1 View
- 36 2865.60 cm-1 View
- 37 2922.49 cm-1 View
- 38 2989.09 cm-1 View
- 39 3066.07 cm-1 View
- 40 3866.64 cm-1 View
- 41 3897.93 cm-1 View
- 42 3905.17 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -11.48 | kJ mol-1 |
| Polar Solvation Energy | -28.45 | kJ mol-1 |
| Nonpolar Solvation Energy | 16.97 | kJ mol-1 |
| Surface Area | 102.75 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 2.54 | Debye |