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 | 214.85 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 224.77 | 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 | 77.52 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 110.78 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 166.18 | J mol-1 K-1 |
| Rotational | 115.01 | J mol-1 K-1 |
| Vibrational | 81.54 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 362.74 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -158.77 | kJ mol-1 |
Molecular Orbitals
- 1 -553.15 eV View
- 2 -552.67 eV View
- 3 -417.83 eV View
- 4 -416.87 eV View
- 5 -303.84 eV View
- 6 -303.10 eV View
- 7 -302.50 eV View
- 8 -37.36 eV View
- 9 -36.72 eV View
- 10 -32.19 eV View
- 11 -31.16 eV View
- 12 -24.64 eV View
- 13 -22.29 eV View
- 14 -19.26 eV View
- 15 -18.53 eV View
- 16 -17.25 eV View
- 17 -16.75 eV View
- 18 -14.92 eV View
- 19 -14.58 eV View
- 20 -14.21 eV View
- 21 -12.12 eV View
- 22 -10.91 eV View
- 23 -10.76 eV View
- 24 -9.97 eV View
- 25 -9.04 eV View
- 26 -8.77 eV View
- 27 5.89 eV View
- 28 7.46 eV View
- 29 9.40 eV View
- 30 14.91 eV View
- 31 16.09 eV View
- 32 16.54 eV View
- 33 18.21 eV View
- 34 19.07 eV View
- 35 20.80 eV View
- 36 22.17 eV View
- 37 24.88 eV View
- 38 26.89 eV View
- 39 28.01 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 32.09 cm-1 View
- 2 62.41 cm-1 View
- 3 218.79 cm-1 View
- 4 247.00 cm-1 View
- 5 282.23 cm-1 View
- 6 352.41 cm-1 View
- 7 457.28 cm-1 View
- 8 508.22 cm-1 View
- 9 563.39 cm-1 View
- 10 760.71 cm-1 View
- 11 829.51 cm-1 View
- 12 856.05 cm-1 View
- 13 896.67 cm-1 View
- 14 970.38 cm-1 View
- 15 1069.85 cm-1 View
- 16 1131.91 cm-1 View
- 17 1178.33 cm-1 View
- 18 1239.78 cm-1 View
- 19 1330.55 cm-1 View
- 20 1470.70 cm-1 View
- 21 1841.06 cm-1 View
- 22 1886.92 cm-1 View
- 23 1982.22 cm-1 View
- 24 2943.87 cm-1 View
- 25 3453.60 cm-1 View
- 26 3473.98 cm-1 View
- 27 3868.05 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -18.82 | kJ mol-1 |
| Polar Solvation Energy | -33.21 | kJ mol-1 |
| Nonpolar Solvation Energy | 14.34 | kJ mol-1 |
| Surface Area | 103.73 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 4.18 | Debye |