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 | 247.97 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 257.89 | 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 | 64.56 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 97.82 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 165.55 | J mol-1 K-1 |
| Rotational | 112.09 | J mol-1 K-1 |
| Vibrational | 36.86 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 314.49 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 147.30 | kJ mol-1 |
Molecular Orbitals
- 1 -418.01 eV View
- 2 -417.88 eV View
- 3 -417.55 eV View
- 4 -303.00 eV View
- 5 -301.78 eV View
- 6 -301.42 eV View
- 7 -301.30 eV View
- 8 -33.94 eV View
- 9 -31.78 eV View
- 10 -30.51 eV View
- 11 -26.43 eV View
- 12 -22.70 eV View
- 13 -21.84 eV View
- 14 -18.14 eV View
- 15 -17.79 eV View
- 16 -17.13 eV View
- 17 -15.77 eV View
- 18 -15.44 eV View
- 19 -14.38 eV View
- 20 -13.30 eV View
- 21 -11.40 eV View
- 22 -10.85 eV View
- 23 -9.44 eV View
- 24 -8.64 eV View
- 25 -7.24 eV View
- 26 6.06 eV View
- 27 6.56 eV View
- 28 12.53 eV View
- 29 15.95 eV View
- 30 16.50 eV View
- 31 17.25 eV View
- 32 17.53 eV View
- 33 18.03 eV View
- 34 18.85 eV View
- 35 19.77 eV View
- 36 22.98 eV View
- 37 23.15 eV View
- 38 23.96 eV View
- 39 27.58 eV View
- 40 28.79 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 193.60 cm-1 View
- 2 295.07 cm-1 View
- 3 371.42 cm-1 View
- 4 393.79 cm-1 View
- 5 494.04 cm-1 View
- 6 545.10 cm-1 View
- 7 644.20 cm-1 View
- 8 688.74 cm-1 View
- 9 820.73 cm-1 View
- 10 860.48 cm-1 View
- 11 894.50 cm-1 View
- 12 931.91 cm-1 View
- 13 952.04 cm-1 View
- 14 1021.47 cm-1 View
- 15 1051.14 cm-1 View
- 16 1075.54 cm-1 View
- 17 1118.06 cm-1 View
- 18 1125.05 cm-1 View
- 19 1167.66 cm-1 View
- 20 1340.68 cm-1 View
- 21 1495.18 cm-1 View
- 22 1555.97 cm-1 View
- 23 1663.20 cm-1 View
- 24 1699.08 cm-1 View
- 25 1753.02 cm-1 View
- 26 3036.26 cm-1 View
- 27 3037.67 cm-1 View
- 28 3051.10 cm-1 View
- 29 3422.46 cm-1 View
- 30 3533.58 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -8.78 | kJ mol-1 |
| Polar Solvation Energy | -21.22 | kJ mol-1 |
| Nonpolar Solvation Energy | 12.46 | kJ mol-1 |
| Surface Area | 94.86 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 1.77 | Debye |