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 | 596.36 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 606.28 | 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 | 146.20 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 179.45 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 171.08 | J mol-1 K-1 |
| Rotational | 128.05 | J mol-1 K-1 |
| Vibrational | 154.25 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 453.37 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -259.70 | kJ mol-1 |
Molecular Orbitals
- 1 -2472.64 eV View
- 2 -550.99 eV View
- 3 -301.89 eV View
- 4 -301.85 eV View
- 5 -301.45 eV View
- 6 -301.42 eV View
- 7 -300.88 eV View
- 8 -300.67 eV View
- 9 -300.40 eV View
- 10 -238.05 eV View
- 11 -173.74 eV View
- 12 -173.66 eV View
- 13 -173.58 eV View
- 14 -35.39 eV View
- 15 -28.62 eV View
- 16 -27.58 eV View
- 17 -26.63 eV View
- 18 -24.85 eV View
- 19 -22.95 eV View
- 20 -21.64 eV View
- 21 -20.86 eV View
- 22 -20.28 eV View
- 23 -17.41 eV View
- 24 -16.48 eV View
- 25 -16.15 eV View
- 26 -15.81 eV View
- 27 -15.56 eV View
- 28 -15.21 eV View
- 29 -14.53 eV View
- 30 -14.05 eV View
- 31 -13.59 eV View
- 32 -13.52 eV View
- 33 -13.10 eV View
- 34 -12.87 eV View
- 35 -12.74 eV View
- 36 -11.92 eV View
- 37 -11.30 eV View
- 38 -10.14 eV View
- 39 -9.79 eV View
- 40 -8.68 eV View
- 41 -7.72 eV View
- 42 11.01 eV View
- 43 11.47 eV View
- 44 14.40 eV View
- 45 15.45 eV View
- 46 16.00 eV View
- 47 16.59 eV View
- 48 16.71 eV View
- 49 17.81 eV View
- 50 17.98 eV View
- 51 18.24 eV View
- 52 18.72 eV View
- 53 18.88 eV View
- 54 19.12 eV View
- 55 19.65 eV View
- 56 19.89 eV View
- 57 20.03 eV View
- 58 20.28 eV View
- 59 20.52 eV View
- 60 20.63 eV View
- 61 20.73 eV View
- 62 21.11 eV View
- 63 21.25 eV View
- 64 22.12 eV View
- 65 23.14 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 14.71 cm-1 View
- 2 31.44 cm-1 View
- 3 42.46 cm-1 View
- 4 92.51 cm-1 View
- 5 101.28 cm-1 View
- 6 125.55 cm-1 View
- 7 169.03 cm-1 View
- 8 175.38 cm-1 View
- 9 234.84 cm-1 View
- 10 272.74 cm-1 View
- 11 290.70 cm-1 View
- 12 361.53 cm-1 View
- 13 380.61 cm-1 View
- 14 435.42 cm-1 View
- 15 553.63 cm-1 View
- 16 713.34 cm-1 View
- 17 778.68 cm-1 View
- 18 784.39 cm-1 View
- 19 816.13 cm-1 View
- 20 854.22 cm-1 View
- 21 891.42 cm-1 View
- 22 952.77 cm-1 View
- 23 962.92 cm-1 View
- 24 1000.76 cm-1 View
- 25 1025.95 cm-1 View
- 26 1029.24 cm-1 View
- 27 1044.51 cm-1 View
- 28 1078.07 cm-1 View
- 29 1102.72 cm-1 View
- 30 1112.81 cm-1 View
- 31 1121.90 cm-1 View
- 32 1123.47 cm-1 View
- 33 1127.78 cm-1 View
- 34 1136.66 cm-1 View
- 35 1149.84 cm-1 View
- 36 1163.79 cm-1 View
- 37 1204.72 cm-1 View
- 38 1235.77 cm-1 View
- 39 1246.76 cm-1 View
- 40 1318.22 cm-1 View
- 41 1324.05 cm-1 View
- 42 1357.91 cm-1 View
- 43 1369.67 cm-1 View
- 44 1371.97 cm-1 View
- 45 1382.99 cm-1 View
- 46 1395.20 cm-1 View
- 47 1399.03 cm-1 View
- 48 1402.27 cm-1 View
- 49 1403.58 cm-1 View
- 50 1404.22 cm-1 View
- 51 1410.67 cm-1 View
- 52 1413.75 cm-1 View
- 53 1423.52 cm-1 View
- 54 2910.34 cm-1 View
- 55 2942.32 cm-1 View
- 56 2946.30 cm-1 View
- 57 2955.83 cm-1 View
- 58 2981.54 cm-1 View
- 59 3005.85 cm-1 View
- 60 3027.63 cm-1 View
- 61 3038.89 cm-1 View
- 62 3042.97 cm-1 View
- 63 3056.85 cm-1 View
- 64 3075.33 cm-1 View
- 65 3075.77 cm-1 View
- 66 3080.03 cm-1 View
- 67 3089.24 cm-1 View
- 68 3175.79 cm-1 View
- 69 3180.30 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 1.59 | kJ mol-1 |
| Polar Solvation Energy | -27.64 | kJ mol-1 |
| Nonpolar Solvation Energy | 29.22 | kJ mol-1 |
| Surface Area | 152.74 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 3.41 | Debye |