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 | 216.99 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 226.90 | 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 | 48.19 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 81.45 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 162.60 | J mol-1 K-1 |
| Rotational | 105.91 | J mol-1 K-1 |
| Vibrational | 35.84 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 304.35 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -261.36 | kJ mol-1 |
Molecular Orbitals
- 1 -545.95 eV View
- 2 -544.93 eV View
- 3 -423.96 eV View
- 4 -301.89 eV View
- 5 -300.75 eV View
- 6 -36.02 eV View
- 7 -33.32 eV View
- 8 -30.37 eV View
- 9 -25.40 eV View
- 10 -21.60 eV View
- 11 -21.03 eV View
- 12 -17.57 eV View
- 13 -16.08 eV View
- 14 -15.14 eV View
- 15 -12.38 eV View
- 16 -10.80 eV View
- 17 -10.63 eV View
- 18 -5.85 eV View
- 19 -5.58 eV View
- 20 -4.38 eV View
- 21 11.74 eV View
- 22 13.41 eV View
- 23 14.22 eV View
- 24 14.33 eV View
- 25 15.25 eV View
- 26 18.11 eV View
- 27 18.87 eV View
- 28 19.43 eV View
- 29 26.23 eV View
- 30 31.31 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 90.49 cm-1 View
- 2 264.57 cm-1 View
- 3 410.30 cm-1 View
- 4 542.42 cm-1 View
- 5 555.64 cm-1 View
- 6 582.06 cm-1 View
- 7 745.40 cm-1 View
- 8 864.43 cm-1 View
- 9 986.79 cm-1 View
- 10 1039.13 cm-1 View
- 11 1151.59 cm-1 View
- 12 1152.38 cm-1 View
- 13 1276.07 cm-1 View
- 14 1359.21 cm-1 View
- 15 1403.71 cm-1 View
- 16 1612.83 cm-1 View
- 17 1664.95 cm-1 View
- 18 1747.88 cm-1 View
- 19 1990.22 cm-1 View
- 20 2758.76 cm-1 View
- 21 2981.05 cm-1 View
- 22 3044.30 cm-1 View
- 23 3444.58 cm-1 View
- 24 3566.28 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -123.18 | kJ mol-1 |
| Polar Solvation Energy | -133.71 | kJ mol-1 |
| Nonpolar Solvation Energy | 10.53 | kJ mol-1 |
| Surface Area | 84.89 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 12.69 | Debye |