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 | 621.10 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 631.01 | 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 | 191.63 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 224.88 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 169.84 | J mol-1 K-1 |
| Rotational | 120.35 | J mol-1 K-1 |
| Vibrational | 215.91 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 506.10 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 10847.29 | kJ mol-1 |
Molecular Orbitals
- 1 -2517.12 eV View
- 2 -451.89 eV View
- 3 -451.88 eV View
- 4 -451.88 eV View
- 5 -451.88 eV View
- 6 -451.88 eV View
- 7 -451.88 eV View
- 8 -280.95 eV View
- 9 -216.64 eV View
- 10 -216.64 eV View
- 11 -216.64 eV View
- 12 -64.89 eV View
- 13 -62.41 eV View
- 14 -62.40 eV View
- 15 -62.40 eV View
- 16 -61.76 eV View
- 17 -61.76 eV View
- 18 -57.03 eV View
- 19 -49.37 eV View
- 20 -49.36 eV View
- 21 -49.36 eV View
- 22 -48.46 eV View
- 23 -48.44 eV View
- 24 -48.43 eV View
- 25 -47.65 eV View
- 26 -47.64 eV View
- 27 -47.63 eV View
- 28 -47.16 eV View
- 29 -47.13 eV View
- 30 -47.12 eV View
- 31 -46.71 eV View
- 32 -46.71 eV View
- 33 -46.71 eV View
- 34 -40.71 eV View
- 35 -40.70 eV View
- 36 -29.87 eV View
- 37 -26.91 eV View
- 38 -26.89 eV View
- 39 -26.86 eV View
- 40 -14.48 eV View
- 41 -13.54 eV View
- 42 -13.29 eV View
- 43 -13.03 eV View
- 44 -12.85 eV View
- 45 -12.75 eV View
- 46 -12.66 eV View
- 47 -12.54 eV View
- 48 -12.45 eV View
- 49 -12.34 eV View
- 50 -12.23 eV View
- 51 -11.83 eV View
- 52 -11.75 eV View
- 53 -11.52 eV View
- 54 -11.51 eV View
- 55 -11.00 eV View
- 56 -10.98 eV View
- 57 -10.82 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 47.30 cm-1 View
- 2 67.07 cm-1 View
- 3 74.51 cm-1 View
- 4 83.89 cm-1 View
- 5 107.14 cm-1 View
- 6 109.99 cm-1 View
- 7 158.48 cm-1 View
- 8 162.87 cm-1 View
- 9 173.09 cm-1 View
- 10 185.30 cm-1 View
- 11 186.18 cm-1 View
- 12 256.93 cm-1 View
- 13 263.87 cm-1 View
- 14 266.94 cm-1 View
- 15 304.50 cm-1 View
- 16 311.55 cm-1 View
- 17 316.55 cm-1 View
- 18 321.03 cm-1 View
- 19 347.11 cm-1 View
- 20 350.87 cm-1 View
- 21 357.12 cm-1 View
- 22 827.07 cm-1 View
- 23 829.08 cm-1 View
- 24 830.39 cm-1 View
- 25 833.20 cm-1 View
- 26 842.30 cm-1 View
- 27 849.50 cm-1 View
- 28 866.42 cm-1 View
- 29 879.44 cm-1 View
- 30 883.64 cm-1 View
- 31 896.07 cm-1 View
- 32 898.09 cm-1 View
- 33 898.84 cm-1 View
- 34 1255.59 cm-1 View
- 35 1256.06 cm-1 View
- 36 1363.20 cm-1 View
- 37 1368.98 cm-1 View
- 38 1369.73 cm-1 View
- 39 1401.72 cm-1 View
- 40 1579.89 cm-1 View
- 41 1583.56 cm-1 View
- 42 1583.97 cm-1 View
- 43 1585.53 cm-1 View
- 44 1586.60 cm-1 View
- 45 1587.49 cm-1 View
- 46 1589.38 cm-1 View
- 47 1593.19 cm-1 View
- 48 1596.11 cm-1 View
- 49 1596.60 cm-1 View
- 50 1599.22 cm-1 View
- 51 1600.57 cm-1 View
- 52 3058.16 cm-1 View
- 53 3059.64 cm-1 View
- 54 3063.14 cm-1 View
- 55 3064.42 cm-1 View
- 56 3064.95 cm-1 View
- 57 3066.31 cm-1 View
- 58 3075.26 cm-1 View
- 59 3075.69 cm-1 View
- 60 3077.22 cm-1 View
- 61 3077.67 cm-1 View
- 62 3078.23 cm-1 View
- 63 3080.20 cm-1 View
- 64 3253.62 cm-1 View
- 65 3255.17 cm-1 View
- 66 3260.08 cm-1 View
- 67 3260.86 cm-1 View
- 68 3261.83 cm-1 View
- 69 3290.91 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -6396.07 | kJ mol-1 |
| Polar Solvation Energy | -6430.46 | kJ mol-1 |
| Nonpolar Solvation Energy | 34.40 | kJ mol-1 |
| Surface Area | 100.22 | Å2 |
| Charge of Molecule | 6 | |
| Dipole | 0.22 | Debye |