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 | 233.20 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 243.11 | 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 | 85.49 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 118.75 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 168.03 | J mol-1 K-1 |
| Rotational | 118.34 | J mol-1 K-1 |
| Vibrational | 77.32 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 363.68 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -668.20 | kJ mol-1 |
Molecular Orbitals
- 1 -553.40 eV View
- 2 -552.04 eV View
- 3 -551.86 eV View
- 4 -551.11 eV View
- 5 -305.10 eV View
- 6 -304.13 eV View
- 7 -302.04 eV View
- 8 -301.84 eV View
- 9 -38.64 eV View
- 10 -37.56 eV View
- 11 -35.58 eV View
- 12 -34.46 eV View
- 13 -29.02 eV View
- 14 -24.06 eV View
- 15 -21.25 eV View
- 16 -19.90 eV View
- 17 -19.24 eV View
- 18 -17.61 eV View
- 19 -16.38 eV View
- 20 -15.72 eV View
- 21 -14.85 eV View
- 22 -14.69 eV View
- 23 -14.06 eV View
- 24 -13.33 eV View
- 25 -12.41 eV View
- 26 -10.85 eV View
- 27 -10.01 eV View
- 28 -9.88 eV View
- 29 -9.35 eV View
- 30 -8.78 eV View
- 31 4.69 eV View
- 32 8.30 eV View
- 33 10.42 eV View
- 34 14.18 eV View
- 35 15.64 eV View
- 36 16.15 eV View
- 37 16.66 eV View
- 38 18.24 eV View
- 39 19.40 eV View
- 40 21.70 eV View
- 41 23.47 eV View
- 42 25.44 eV View
- 43 27.16 eV View
- 44 28.81 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 49.34 cm-1 View
- 2 72.54 cm-1 View
- 3 238.69 cm-1 View
- 4 290.32 cm-1 View
- 5 335.96 cm-1 View
- 6 393.79 cm-1 View
- 7 427.39 cm-1 View
- 8 523.77 cm-1 View
- 9 540.76 cm-1 View
- 10 572.22 cm-1 View
- 11 650.17 cm-1 View
- 12 741.33 cm-1 View
- 13 766.93 cm-1 View
- 14 841.89 cm-1 View
- 15 913.64 cm-1 View
- 16 995.58 cm-1 View
- 17 1012.09 cm-1 View
- 18 1167.41 cm-1 View
- 19 1262.28 cm-1 View
- 20 1303.75 cm-1 View
- 21 1362.30 cm-1 View
- 22 1463.81 cm-1 View
- 23 1491.48 cm-1 View
- 24 1881.82 cm-1 View
- 25 1960.34 cm-1 View
- 26 1970.81 cm-1 View
- 27 3003.60 cm-1 View
- 28 3024.23 cm-1 View
- 29 3787.76 cm-1 View
- 30 3882.50 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -43.42 | kJ mol-1 |
| Polar Solvation Energy | -51.97 | kJ mol-1 |
| Nonpolar Solvation Energy | 8.53 | kJ mol-1 |
| Surface Area | 110.43 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 7.55 | Debye |