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 | 282.04 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 291.95 | 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 | 36.70 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 69.96 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 156.51 | J mol-1 K-1 |
| Rotational | 94.97 | J mol-1 K-1 |
| Vibrational | 25.29 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 276.77 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 603.02 | kJ mol-1 |
Molecular Orbitals
- 1 -430.32 eV View
- 2 -308.85 eV View
- 3 -305.93 eV View
- 4 -41.80 eV View
- 5 -32.89 eV View
- 6 -28.49 eV View
- 7 -27.17 eV View
- 8 -26.79 eV View
- 9 -23.35 eV View
- 10 -21.46 eV View
- 11 -19.40 eV View
- 12 -18.80 eV View
- 13 -18.23 eV View
- 14 7.14 eV View
- 15 8.43 eV View
- 16 8.83 eV View
- 17 9.20 eV View
- 18 11.40 eV View
- 19 12.51 eV View
- 20 12.98 eV View
- 21 14.74 eV View
- 22 15.09 eV View
- 23 15.47 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 183.97 cm-1 View
- 2 214.84 cm-1 View
- 3 424.96 cm-1 View
- 4 823.43 cm-1 View
- 5 910.89 cm-1 View
- 6 966.57 cm-1 View
- 7 1002.10 cm-1 View
- 8 1068.17 cm-1 View
- 9 1110.45 cm-1 View
- 10 1152.96 cm-1 View
- 11 1157.21 cm-1 View
- 12 1268.01 cm-1 View
- 13 1352.18 cm-1 View
- 14 1371.55 cm-1 View
- 15 1399.92 cm-1 View
- 16 1402.10 cm-1 View
- 17 1606.57 cm-1 View
- 18 1722.51 cm-1 View
- 19 1728.88 cm-1 View
- 20 2896.37 cm-1 View
- 21 2968.78 cm-1 View
- 22 3061.50 cm-1 View
- 23 3075.36 cm-1 View
- 24 3167.33 cm-1 View
- 25 3388.90 cm-1 View
- 26 3400.74 cm-1 View
- 27 3555.79 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -249.36 | kJ mol-1 |
| Polar Solvation Energy | -260.65 | kJ mol-1 |
| Nonpolar Solvation Energy | 11.29 | kJ mol-1 |
| Surface Area | 70.85 | Å2 |
| Charge of Molecule | 1 | |
| Dipole | 4.98 | Debye |