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 | 580.21 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 590.12 | 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 | 152.43 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 185.69 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 169.75 | J mol-1 K-1 |
| Rotational | 123.93 | J mol-1 K-1 |
| Vibrational | 142.73 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 436.41 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -144.89 | kJ mol-1 |
Molecular Orbitals
- 1 -551.14 eV View
- 2 -417.35 eV View
- 3 -417.33 eV View
- 4 -416.41 eV View
- 5 -302.78 eV View
- 6 -301.50 eV View
- 7 -301.28 eV View
- 8 -300.74 eV View
- 9 -300.39 eV View
- 10 -35.64 eV View
- 11 -32.70 eV View
- 12 -30.61 eV View
- 13 -28.23 eV View
- 14 -26.92 eV View
- 15 -24.72 eV View
- 16 -23.08 eV View
- 17 -20.91 eV View
- 18 -20.34 eV View
- 19 -17.96 eV View
- 20 -17.35 eV View
- 21 -16.77 eV View
- 22 -15.93 eV View
- 23 -15.55 eV View
- 24 -15.32 eV View
- 25 -14.43 eV View
- 26 -14.32 eV View
- 27 -13.58 eV View
- 28 -13.48 eV View
- 29 -12.86 eV View
- 30 -12.63 eV View
- 31 -12.50 eV View
- 32 -11.86 eV View
- 33 -11.28 eV View
- 34 -10.91 eV View
- 35 -9.73 eV View
- 36 -8.76 eV View
- 37 -6.84 eV View
- 38 14.02 eV View
- 39 14.22 eV View
- 40 15.11 eV View
- 41 15.77 eV View
- 42 16.20 eV View
- 43 17.03 eV View
- 44 17.44 eV View
- 45 17.64 eV View
- 46 17.98 eV View
- 47 18.43 eV View
- 48 18.71 eV View
- 49 19.02 eV View
- 50 19.37 eV View
- 51 19.68 eV View
- 52 20.35 eV View
- 53 20.55 eV View
- 54 20.61 eV View
- 55 20.88 eV View
- 56 21.21 eV View
- 57 21.82 eV View
- 58 21.90 eV View
- 59 22.17 eV View
- 60 23.42 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 58.37 cm-1 View
- 2 69.92 cm-1 View
- 3 97.72 cm-1 View
- 4 128.02 cm-1 View
- 5 165.79 cm-1 View
- 6 199.00 cm-1 View
- 7 213.06 cm-1 View
- 8 282.08 cm-1 View
- 9 292.21 cm-1 View
- 10 312.31 cm-1 View
- 11 330.18 cm-1 View
- 12 355.57 cm-1 View
- 13 386.27 cm-1 View
- 14 437.55 cm-1 View
- 15 474.41 cm-1 View
- 16 538.15 cm-1 View
- 17 613.71 cm-1 View
- 18 780.72 cm-1 View
- 19 845.56 cm-1 View
- 20 857.63 cm-1 View
- 21 903.83 cm-1 View
- 22 952.36 cm-1 View
- 23 965.77 cm-1 View
- 24 1010.25 cm-1 View
- 25 1023.02 cm-1 View
- 26 1054.33 cm-1 View
- 27 1066.41 cm-1 View
- 28 1081.88 cm-1 View
- 29 1094.87 cm-1 View
- 30 1120.89 cm-1 View
- 31 1135.49 cm-1 View
- 32 1138.90 cm-1 View
- 33 1144.02 cm-1 View
- 34 1177.50 cm-1 View
- 35 1185.68 cm-1 View
- 36 1200.91 cm-1 View
- 37 1222.88 cm-1 View
- 38 1247.61 cm-1 View
- 39 1273.77 cm-1 View
- 40 1303.56 cm-1 View
- 41 1345.05 cm-1 View
- 42 1356.81 cm-1 View
- 43 1386.17 cm-1 View
- 44 1390.20 cm-1 View
- 45 1397.37 cm-1 View
- 46 1407.69 cm-1 View
- 47 1412.42 cm-1 View
- 48 1413.75 cm-1 View
- 49 1430.68 cm-1 View
- 50 1656.34 cm-1 View
- 51 1672.88 cm-1 View
- 52 2774.87 cm-1 View
- 53 2878.67 cm-1 View
- 54 2938.67 cm-1 View
- 55 2947.15 cm-1 View
- 56 2964.26 cm-1 View
- 57 3012.81 cm-1 View
- 58 3036.83 cm-1 View
- 59 3078.29 cm-1 View
- 60 3082.35 cm-1 View
- 61 3182.57 cm-1 View
- 62 3347.80 cm-1 View
- 63 3393.66 cm-1 View
- 64 3493.55 cm-1 View
- 65 3522.31 cm-1 View
- 66 3892.70 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 6.02 | kJ mol-1 |
| Polar Solvation Energy | -20.92 | kJ mol-1 |
| Nonpolar Solvation Energy | 26.92 | kJ mol-1 |
| Surface Area | 123.24 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 3.01 | Debye |