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 | 573.07 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 582.98 | 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 | 124.13 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 157.39 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 166.44 | J mol-1 K-1 |
| Rotational | 117.22 | J mol-1 K-1 |
| Vibrational | 96.39 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 380.05 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 572.23 | kJ mol-1 |
Molecular Orbitals
- 1 -428.46 eV View
- 2 -307.66 eV View
- 3 -307.63 eV View
- 4 -307.63 eV View
- 5 -307.59 eV View
- 6 -305.47 eV View
- 7 -304.20 eV View
- 8 -40.40 eV View
- 9 -32.79 eV View
- 10 -31.16 eV View
- 11 -31.14 eV View
- 12 -29.67 eV View
- 13 -27.26 eV View
- 14 -25.62 eV View
- 15 -23.19 eV View
- 16 -23.06 eV View
- 17 -22.56 eV View
- 18 -21.51 eV View
- 19 -20.38 eV View
- 20 -19.74 eV View
- 21 -19.40 eV View
- 22 -19.31 eV View
- 23 -19.13 eV View
- 24 -19.02 eV View
- 25 -18.65 eV View
- 26 -18.25 eV View
- 27 -17.15 eV View
- 28 -16.46 eV View
- 29 -16.22 eV View
- 30 7.24 eV View
- 31 8.02 eV View
- 32 8.32 eV View
- 33 8.34 eV View
- 34 10.38 eV View
- 35 11.84 eV View
- 36 11.99 eV View
- 37 12.75 eV View
- 38 12.78 eV View
- 39 13.26 eV View
- 40 13.46 eV View
- 41 13.50 eV View
- 42 13.91 eV View
- 43 13.95 eV View
- 44 14.20 eV View
- 45 14.48 eV View
- 46 15.17 eV View
- 47 15.88 eV View
- 48 16.14 eV View
- 49 16.73 eV View
- 50 17.76 eV View
- 51 17.79 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 106.19 cm-1 View
- 2 153.42 cm-1 View
- 3 187.93 cm-1 View
- 4 209.75 cm-1 View
- 5 218.98 cm-1 View
- 6 235.57 cm-1 View
- 7 244.45 cm-1 View
- 8 357.76 cm-1 View
- 9 376.34 cm-1 View
- 10 395.56 cm-1 View
- 11 463.93 cm-1 View
- 12 476.85 cm-1 View
- 13 542.35 cm-1 View
- 14 797.46 cm-1 View
- 15 852.57 cm-1 View
- 16 904.34 cm-1 View
- 17 908.99 cm-1 View
- 18 944.32 cm-1 View
- 19 949.62 cm-1 View
- 20 964.18 cm-1 View
- 21 977.95 cm-1 View
- 22 1002.94 cm-1 View
- 23 1013.73 cm-1 View
- 24 1041.90 cm-1 View
- 25 1131.46 cm-1 View
- 26 1135.30 cm-1 View
- 27 1143.37 cm-1 View
- 28 1198.51 cm-1 View
- 29 1212.06 cm-1 View
- 30 1224.81 cm-1 View
- 31 1236.81 cm-1 View
- 32 1265.37 cm-1 View
- 33 1329.22 cm-1 View
- 34 1341.78 cm-1 View
- 35 1346.26 cm-1 View
- 36 1351.38 cm-1 View
- 37 1358.46 cm-1 View
- 38 1358.62 cm-1 View
- 39 1363.47 cm-1 View
- 40 1367.76 cm-1 View
- 41 1375.26 cm-1 View
- 42 1378.69 cm-1 View
- 43 1380.42 cm-1 View
- 44 1393.17 cm-1 View
- 45 1395.43 cm-1 View
- 46 1401.46 cm-1 View
- 47 1417.23 cm-1 View
- 48 2896.95 cm-1 View
- 49 2912.09 cm-1 View
- 50 2969.66 cm-1 View
- 51 2974.21 cm-1 View
- 52 2988.40 cm-1 View
- 53 2995.88 cm-1 View
- 54 3030.47 cm-1 View
- 55 3032.95 cm-1 View
- 56 3033.30 cm-1 View
- 57 3034.72 cm-1 View
- 58 3081.06 cm-1 View
- 59 3082.29 cm-1 View
- 60 3099.60 cm-1 View
- 61 3100.05 cm-1 View
- 62 3113.53 cm-1 View
- 63 3178.55 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -167.67 | kJ mol-1 |
| Polar Solvation Energy | -189.10 | kJ mol-1 |
| Nonpolar Solvation Energy | 21.44 | kJ mol-1 |
| Surface Area | 102.03 | Å2 |
| Charge of Molecule | 1 | |
| Dipole | 3.89 | Debye |