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 | 543.52 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 553.43 | 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 | 133.54 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 166.80 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 169.93 | J mol-1 K-1 |
| Rotational | 124.35 | J mol-1 K-1 |
| Vibrational | 117.99 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 412.27 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 40.96 | kJ mol-1 |
Molecular Orbitals
- 1 -416.27 eV View
- 2 -301.49 eV View
- 3 -300.59 eV View
- 4 -300.29 eV View
- 5 -300.24 eV View
- 6 -300.12 eV View
- 7 -300.10 eV View
- 8 -300.03 eV View
- 9 -300.00 eV View
- 10 -299.99 eV View
- 11 -30.86 eV View
- 12 -29.84 eV View
- 13 -27.34 eV View
- 14 -26.00 eV View
- 15 -25.66 eV View
- 16 -23.94 eV View
- 17 -21.08 eV View
- 18 -20.71 eV View
- 19 -19.91 eV View
- 20 -17.66 eV View
- 21 -16.92 eV View
- 22 -15.94 eV View
- 23 -15.81 eV View
- 24 -15.47 eV View
- 25 -14.83 eV View
- 26 -14.49 eV View
- 27 -13.88 eV View
- 28 -13.65 eV View
- 29 -12.89 eV View
- 30 -12.48 eV View
- 31 -12.11 eV View
- 32 -11.93 eV View
- 33 -11.50 eV View
- 34 -11.47 eV View
- 35 -8.68 eV View
- 36 -7.66 eV View
- 37 -7.23 eV View
- 38 7.25 eV View
- 39 7.35 eV View
- 40 13.49 eV View
- 41 15.20 eV View
- 42 15.82 eV View
- 43 16.06 eV View
- 44 17.30 eV View
- 45 17.59 eV View
- 46 17.87 eV View
- 47 18.72 eV View
- 48 19.04 eV View
- 49 19.37 eV View
- 50 19.57 eV View
- 51 19.74 eV View
- 52 20.18 eV View
- 53 20.55 eV View
- 54 20.60 eV View
- 55 21.24 eV View
- 56 21.38 eV View
- 57 21.98 eV View
- 58 24.05 eV View
- 59 24.13 eV View
- 60 24.65 eV View
- 61 25.16 eV View
- 62 29.99 eV View
- 63 31.32 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 38.70 cm-1 View
- 2 59.89 cm-1 View
- 3 101.76 cm-1 View
- 4 190.17 cm-1 View
- 5 233.61 cm-1 View
- 6 247.04 cm-1 View
- 7 328.58 cm-1 View
- 8 357.68 cm-1 View
- 9 371.12 cm-1 View
- 10 408.95 cm-1 View
- 11 485.28 cm-1 View
- 12 495.87 cm-1 View
- 13 602.73 cm-1 View
- 14 629.57 cm-1 View
- 15 661.03 cm-1 View
- 16 774.87 cm-1 View
- 17 847.67 cm-1 View
- 18 876.73 cm-1 View
- 19 902.38 cm-1 View
- 20 932.10 cm-1 View
- 21 946.52 cm-1 View
- 22 963.96 cm-1 View
- 23 976.31 cm-1 View
- 24 1006.05 cm-1 View
- 25 1014.95 cm-1 View
- 26 1043.93 cm-1 View
- 27 1053.66 cm-1 View
- 28 1062.99 cm-1 View
- 29 1102.89 cm-1 View
- 30 1112.59 cm-1 View
- 31 1120.78 cm-1 View
- 32 1125.21 cm-1 View
- 33 1153.10 cm-1 View
- 34 1155.91 cm-1 View
- 35 1184.34 cm-1 View
- 36 1223.76 cm-1 View
- 37 1241.01 cm-1 View
- 38 1304.62 cm-1 View
- 39 1314.01 cm-1 View
- 40 1318.65 cm-1 View
- 41 1382.19 cm-1 View
- 42 1400.58 cm-1 View
- 43 1408.49 cm-1 View
- 44 1413.60 cm-1 View
- 45 1419.60 cm-1 View
- 46 1542.29 cm-1 View
- 47 1605.87 cm-1 View
- 48 1670.00 cm-1 View
- 49 1781.73 cm-1 View
- 50 1799.50 cm-1 View
- 51 2850.30 cm-1 View
- 52 2942.02 cm-1 View
- 53 3018.01 cm-1 View
- 54 3050.79 cm-1 View
- 55 3052.56 cm-1 View
- 56 3060.69 cm-1 View
- 57 3068.23 cm-1 View
- 58 3068.92 cm-1 View
- 59 3079.92 cm-1 View
- 60 3083.87 cm-1 View
- 61 3174.01 cm-1 View
- 62 3383.16 cm-1 View
- 63 3517.62 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 13.18 | kJ mol-1 |
| Polar Solvation Energy | -12.15 | kJ mol-1 |
| Nonpolar Solvation Energy | 25.37 | kJ mol-1 |
| Surface Area | 124.59 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 1.46 | Debye |