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 | 307.57 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 317.49 | 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 | 71.65 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 104.91 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 165.01 | J mol-1 K-1 |
| Rotational | 112.34 | J mol-1 K-1 |
| Vibrational | 38.32 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 315.66 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 77.91 | kJ mol-1 |
Molecular Orbitals
- 1 -294.18 eV View
- 2 -294.18 eV View
- 3 -293.76 eV View
- 4 -292.61 eV View
- 5 -292.61 eV View
- 6 -292.43 eV View
- 7 -290.08 eV View
- 8 -23.36 eV View
- 9 -20.24 eV View
- 10 -19.97 eV View
- 11 -16.59 eV View
- 12 -14.71 eV View
- 13 -13.69 eV View
- 14 -11.31 eV View
- 15 -10.05 eV View
- 16 -9.31 eV View
- 17 -8.48 eV View
- 18 -7.65 eV View
- 19 -6.70 eV View
- 20 -6.59 eV View
- 21 -5.70 eV View
- 22 -5.00 eV View
- 23 -2.79 eV View
- 24 -2.18 eV View
- 25 2.84 eV View
- 26 13.54 eV View
- 27 14.72 eV View
- 28 20.13 eV View
- 29 21.46 eV View
- 30 22.50 eV View
- 31 24.52 eV View
- 32 25.30 eV View
- 33 25.39 eV View
- 34 26.07 eV View
- 35 27.16 eV View
- 36 27.70 eV View
- 37 30.63 eV View
- 38 31.06 eV View
- 39 32.52 eV View
- 40 33.57 eV View
- 41 36.55 eV View
- 42 38.22 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 161.13 cm-1 View
- 2 362.93 cm-1 View
- 3 403.21 cm-1 View
- 4 450.95 cm-1 View
- 5 536.89 cm-1 View
- 6 544.25 cm-1 View
- 7 618.22 cm-1 View
- 8 625.51 cm-1 View
- 9 712.04 cm-1 View
- 10 776.40 cm-1 View
- 11 780.30 cm-1 View
- 12 856.16 cm-1 View
- 13 897.43 cm-1 View
- 14 933.18 cm-1 View
- 15 946.08 cm-1 View
- 16 952.49 cm-1 View
- 17 1019.41 cm-1 View
- 18 1105.62 cm-1 View
- 19 1126.03 cm-1 View
- 20 1156.70 cm-1 View
- 21 1157.26 cm-1 View
- 22 1229.74 cm-1 View
- 23 1330.21 cm-1 View
- 24 1453.81 cm-1 View
- 25 1465.17 cm-1 View
- 26 1603.26 cm-1 View
- 27 1690.13 cm-1 View
- 28 1763.47 cm-1 View
- 29 1802.08 cm-1 View
- 30 3039.51 cm-1 View
- 31 3039.66 cm-1 View
- 32 3073.70 cm-1 View
- 33 3075.83 cm-1 View
- 34 3099.79 cm-1 View
- 35 3171.50 cm-1 View
- 36 3176.48 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -234.48 | kJ mol-1 |
| Polar Solvation Energy | -244.26 | kJ mol-1 |
| Nonpolar Solvation Energy | 9.78 | kJ mol-1 |
| Surface Area | 103.61 | Å2 |
| Charge of Molecule | -1 | |
| Dipole | 2.97 | Debye |