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 | 598.62 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 608.54 | 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 | 155.96 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 189.22 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 170.82 | J mol-1 K-1 |
| Rotational | 126.24 | J mol-1 K-1 |
| Vibrational | 149.72 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 446.78 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -500.20 | kJ mol-1 |
Molecular Orbitals
- 1 -552.08 eV View
- 2 -550.77 eV View
- 3 -416.28 eV View
- 4 -303.96 eV View
- 5 -301.69 eV View
- 6 -301.18 eV View
- 7 -300.57 eV View
- 8 -300.56 eV View
- 9 -300.54 eV View
- 10 -300.34 eV View
- 11 -37.70 eV View
- 12 -34.37 eV View
- 13 -30.93 eV View
- 14 -28.43 eV View
- 15 -26.91 eV View
- 16 -25.85 eV View
- 17 -23.29 eV View
- 18 -21.66 eV View
- 19 -20.53 eV View
- 20 -19.04 eV View
- 21 -17.62 eV View
- 22 -16.83 eV View
- 23 -16.14 eV View
- 24 -16.06 eV View
- 25 -15.66 eV View
- 26 -15.44 eV View
- 27 -14.99 eV View
- 28 -14.48 eV View
- 29 -13.81 eV View
- 30 -13.41 eV View
- 31 -13.24 eV View
- 32 -12.51 eV View
- 33 -12.39 eV View
- 34 -12.03 eV View
- 35 -11.68 eV View
- 36 -11.47 eV View
- 37 -11.29 eV View
- 38 -9.29 eV View
- 39 -9.16 eV View
- 40 -8.51 eV View
- 41 8.39 eV View
- 42 14.36 eV View
- 43 15.35 eV View
- 44 15.76 eV View
- 45 15.89 eV View
- 46 15.93 eV View
- 47 16.93 eV View
- 48 17.57 eV View
- 49 18.06 eV View
- 50 18.27 eV View
- 51 18.66 eV View
- 52 19.16 eV View
- 53 19.29 eV View
- 54 19.52 eV View
- 55 20.37 eV View
- 56 20.50 eV View
- 57 20.87 eV View
- 58 21.23 eV View
- 59 21.37 eV View
- 60 21.49 eV View
- 61 22.09 eV View
- 62 22.32 eV View
- 63 22.56 eV View
- 64 23.41 eV View
- 65 27.63 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 27.26 cm-1 View
- 2 57.51 cm-1 View
- 3 88.15 cm-1 View
- 4 145.89 cm-1 View
- 5 159.05 cm-1 View
- 6 197.75 cm-1 View
- 7 240.04 cm-1 View
- 8 251.62 cm-1 View
- 9 281.91 cm-1 View
- 10 326.35 cm-1 View
- 11 369.90 cm-1 View
- 12 412.94 cm-1 View
- 13 445.75 cm-1 View
- 14 468.86 cm-1 View
- 15 510.15 cm-1 View
- 16 512.98 cm-1 View
- 17 562.18 cm-1 View
- 18 651.10 cm-1 View
- 19 786.31 cm-1 View
- 20 849.52 cm-1 View
- 21 883.33 cm-1 View
- 22 906.29 cm-1 View
- 23 920.35 cm-1 View
- 24 963.20 cm-1 View
- 25 984.78 cm-1 View
- 26 1030.02 cm-1 View
- 27 1036.21 cm-1 View
- 28 1061.54 cm-1 View
- 29 1076.72 cm-1 View
- 30 1094.74 cm-1 View
- 31 1124.06 cm-1 View
- 32 1133.04 cm-1 View
- 33 1146.89 cm-1 View
- 34 1152.70 cm-1 View
- 35 1166.33 cm-1 View
- 36 1175.78 cm-1 View
- 37 1185.66 cm-1 View
- 38 1228.86 cm-1 View
- 39 1245.72 cm-1 View
- 40 1282.65 cm-1 View
- 41 1287.42 cm-1 View
- 42 1325.50 cm-1 View
- 43 1343.81 cm-1 View
- 44 1374.55 cm-1 View
- 45 1379.82 cm-1 View
- 46 1401.86 cm-1 View
- 47 1408.06 cm-1 View
- 48 1411.60 cm-1 View
- 49 1418.37 cm-1 View
- 50 1426.14 cm-1 View
- 51 1439.30 cm-1 View
- 52 1469.31 cm-1 View
- 53 1664.24 cm-1 View
- 54 1973.89 cm-1 View
- 55 2821.62 cm-1 View
- 56 2917.01 cm-1 View
- 57 2936.88 cm-1 View
- 58 2944.82 cm-1 View
- 59 2949.82 cm-1 View
- 60 3000.90 cm-1 View
- 61 3017.00 cm-1 View
- 62 3031.35 cm-1 View
- 63 3036.40 cm-1 View
- 64 3064.83 cm-1 View
- 65 3085.79 cm-1 View
- 66 3176.47 cm-1 View
- 67 3384.77 cm-1 View
- 68 3516.87 cm-1 View
- 69 3851.67 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 4.86 | kJ mol-1 |
| Polar Solvation Energy | -21.66 | kJ mol-1 |
| Nonpolar Solvation Energy | 26.50 | kJ mol-1 |
| Surface Area | 125.29 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 2.24 | Debye |