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 | 470.62 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 480.54 | 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 | 129.51 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 162.76 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 168.46 | J mol-1 K-1 |
| Rotational | 121.14 | J mol-1 K-1 |
| Vibrational | 128.67 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 418.28 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -638.07 | kJ mol-1 |
Molecular Orbitals
- 1 -551.12 eV View
- 2 -550.77 eV View
- 3 -550.73 eV View
- 4 -301.79 eV View
- 5 -301.78 eV View
- 6 -301.75 eV View
- 7 -300.46 eV View
- 8 -300.30 eV View
- 9 -35.55 eV View
- 10 -35.08 eV View
- 11 -34.78 eV View
- 12 -27.50 eV View
- 13 -25.86 eV View
- 14 -23.76 eV View
- 15 -20.84 eV View
- 16 -20.11 eV View
- 17 -17.77 eV View
- 18 -16.92 eV View
- 19 -16.49 eV View
- 20 -15.58 eV View
- 21 -15.18 eV View
- 22 -15.01 eV View
- 23 -14.28 eV View
- 24 -13.55 eV View
- 25 -13.03 eV View
- 26 -12.54 eV View
- 27 -11.96 eV View
- 28 -11.63 eV View
- 29 -10.97 eV View
- 30 -10.37 eV View
- 31 -9.72 eV View
- 32 -9.32 eV View
- 33 -9.10 eV View
- 34 14.64 eV View
- 35 14.93 eV View
- 36 15.68 eV View
- 37 16.48 eV View
- 38 17.22 eV View
- 39 17.46 eV View
- 40 18.56 eV View
- 41 18.88 eV View
- 42 19.09 eV View
- 43 19.36 eV View
- 44 19.53 eV View
- 45 19.93 eV View
- 46 20.15 eV View
- 47 20.60 eV View
- 48 20.77 eV View
- 49 21.14 eV View
- 50 21.50 eV View
- 51 21.56 eV View
- 52 22.65 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 46.18 cm-1 View
- 2 60.07 cm-1 View
- 3 100.79 cm-1 View
- 4 160.57 cm-1 View
- 5 183.31 cm-1 View
- 6 188.10 cm-1 View
- 7 254.95 cm-1 View
- 8 278.51 cm-1 View
- 9 321.36 cm-1 View
- 10 331.39 cm-1 View
- 11 387.58 cm-1 View
- 12 451.71 cm-1 View
- 13 491.06 cm-1 View
- 14 520.63 cm-1 View
- 15 581.28 cm-1 View
- 16 899.15 cm-1 View
- 17 912.06 cm-1 View
- 18 941.90 cm-1 View
- 19 972.30 cm-1 View
- 20 1017.08 cm-1 View
- 21 1046.68 cm-1 View
- 22 1065.58 cm-1 View
- 23 1080.90 cm-1 View
- 24 1081.95 cm-1 View
- 25 1092.00 cm-1 View
- 26 1109.76 cm-1 View
- 27 1120.97 cm-1 View
- 28 1134.50 cm-1 View
- 29 1187.89 cm-1 View
- 30 1212.27 cm-1 View
- 31 1277.10 cm-1 View
- 32 1310.23 cm-1 View
- 33 1327.01 cm-1 View
- 34 1332.81 cm-1 View
- 35 1364.13 cm-1 View
- 36 1384.80 cm-1 View
- 37 1390.35 cm-1 View
- 38 1401.00 cm-1 View
- 39 1407.43 cm-1 View
- 40 1413.86 cm-1 View
- 41 1416.28 cm-1 View
- 42 1433.39 cm-1 View
- 43 2837.08 cm-1 View
- 44 2841.48 cm-1 View
- 45 2923.88 cm-1 View
- 46 2955.32 cm-1 View
- 47 2976.45 cm-1 View
- 48 3027.68 cm-1 View
- 49 3082.50 cm-1 View
- 50 3088.47 cm-1 View
- 51 3183.23 cm-1 View
- 52 3901.67 cm-1 View
- 53 3904.38 cm-1 View
- 54 3909.91 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -3.64 | kJ mol-1 |
| Polar Solvation Energy | -23.30 | kJ mol-1 |
| Nonpolar Solvation Energy | 19.65 | kJ mol-1 |
| Surface Area | 116.02 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 1.29 | Debye |