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 | 482.59 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 492.50 | 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 | 137.02 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 170.28 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 169.65 | J mol-1 K-1 |
| Rotational | 124.18 | J mol-1 K-1 |
| Vibrational | 157.67 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 451.50 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -577.01 | kJ mol-1 |
Molecular Orbitals
- 1 -551.81 eV View
- 2 -551.35 eV View
- 3 -550.77 eV View
- 4 -303.82 eV View
- 5 -302.38 eV View
- 6 -301.97 eV View
- 7 -301.79 eV View
- 8 -300.99 eV View
- 9 -300.54 eV View
- 10 -37.31 eV View
- 11 -35.59 eV View
- 12 -34.45 eV View
- 13 -27.65 eV View
- 14 -25.99 eV View
- 15 -24.86 eV View
- 16 -22.85 eV View
- 17 -21.22 eV View
- 18 -19.03 eV View
- 19 -17.16 eV View
- 20 -16.63 eV View
- 21 -16.26 eV View
- 22 -16.11 eV View
- 23 -15.62 eV View
- 24 -15.12 eV View
- 25 -14.73 eV View
- 26 -14.60 eV View
- 27 -14.17 eV View
- 28 -13.62 eV View
- 29 -13.44 eV View
- 30 -12.30 eV View
- 31 -11.86 eV View
- 32 -10.89 eV View
- 33 -10.54 eV View
- 34 -9.18 eV View
- 35 -8.95 eV View
- 36 -8.67 eV View
- 37 8.58 eV View
- 38 13.70 eV View
- 39 14.69 eV View
- 40 16.39 eV View
- 41 17.29 eV View
- 42 17.61 eV View
- 43 17.89 eV View
- 44 18.54 eV View
- 45 18.65 eV View
- 46 18.95 eV View
- 47 19.04 eV View
- 48 19.13 eV View
- 49 19.29 eV View
- 50 19.62 eV View
- 51 19.99 eV View
- 52 20.22 eV View
- 53 20.39 eV View
- 54 21.01 eV View
- 55 21.99 eV View
- 56 22.28 eV View
- 57 27.81 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 41.71 cm-1 View
- 2 45.47 cm-1 View
- 3 62.77 cm-1 View
- 4 74.34 cm-1 View
- 5 94.33 cm-1 View
- 6 171.47 cm-1 View
- 7 190.02 cm-1 View
- 8 198.15 cm-1 View
- 9 230.35 cm-1 View
- 10 335.95 cm-1 View
- 11 349.34 cm-1 View
- 12 431.56 cm-1 View
- 13 500.74 cm-1 View
- 14 524.56 cm-1 View
- 15 567.40 cm-1 View
- 16 646.09 cm-1 View
- 17 878.00 cm-1 View
- 18 942.19 cm-1 View
- 19 946.38 cm-1 View
- 20 991.91 cm-1 View
- 21 1005.63 cm-1 View
- 22 1015.36 cm-1 View
- 23 1016.90 cm-1 View
- 24 1023.61 cm-1 View
- 25 1075.34 cm-1 View
- 26 1106.17 cm-1 View
- 27 1125.04 cm-1 View
- 28 1132.56 cm-1 View
- 29 1163.40 cm-1 View
- 30 1194.36 cm-1 View
- 31 1254.27 cm-1 View
- 32 1295.13 cm-1 View
- 33 1337.71 cm-1 View
- 34 1355.75 cm-1 View
- 35 1358.08 cm-1 View
- 36 1365.70 cm-1 View
- 37 1378.10 cm-1 View
- 38 1381.74 cm-1 View
- 39 1388.55 cm-1 View
- 40 1393.85 cm-1 View
- 41 1401.19 cm-1 View
- 42 1402.58 cm-1 View
- 43 1406.00 cm-1 View
- 44 1408.49 cm-1 View
- 45 1972.91 cm-1 View
- 46 2844.64 cm-1 View
- 47 2918.31 cm-1 View
- 48 2974.78 cm-1 View
- 49 3036.80 cm-1 View
- 50 3073.40 cm-1 View
- 51 3085.77 cm-1 View
- 52 3086.61 cm-1 View
- 53 3087.59 cm-1 View
- 54 3091.74 cm-1 View
- 55 3145.38 cm-1 View
- 56 3178.52 cm-1 View
- 57 3183.11 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 0.16 | kJ mol-1 |
| Polar Solvation Energy | -23.55 | kJ mol-1 |
| Nonpolar Solvation Energy | 23.70 | kJ mol-1 |
| Surface Area | 133.64 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 3.44 | Debye |