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 | 424.99 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 434.91 | 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 | 115.39 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 148.65 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 169.84 | J mol-1 K-1 |
| Rotational | 120.06 | J mol-1 K-1 |
| Vibrational | 87.82 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 377.71 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -767.06 | kJ mol-1 |
Molecular Orbitals
- 1 -551.76 eV View
- 2 -551.57 eV View
- 3 -551.44 eV View
- 4 -551.10 eV View
- 5 -303.26 eV View
- 6 -302.32 eV View
- 7 -302.25 eV View
- 8 -301.99 eV View
- 9 -300.27 eV View
- 10 -37.14 eV View
- 11 -36.06 eV View
- 12 -35.48 eV View
- 13 -34.48 eV View
- 14 -26.98 eV View
- 15 -26.31 eV View
- 16 -23.59 eV View
- 17 -20.92 eV View
- 18 -20.05 eV View
- 19 -18.67 eV View
- 20 -17.73 eV View
- 21 -17.25 eV View
- 22 -15.87 eV View
- 23 -15.51 eV View
- 24 -15.15 eV View
- 25 -14.59 eV View
- 26 -13.70 eV View
- 27 -13.57 eV View
- 28 -12.84 eV View
- 29 -12.32 eV View
- 30 -11.70 eV View
- 31 -11.55 eV View
- 32 -10.98 eV View
- 33 -10.55 eV View
- 34 -9.95 eV View
- 35 -9.09 eV View
- 36 -8.66 eV View
- 37 12.85 eV View
- 38 13.86 eV View
- 39 14.43 eV View
- 40 15.87 eV View
- 41 16.52 eV View
- 42 17.05 eV View
- 43 17.72 eV View
- 44 18.15 eV View
- 45 18.20 eV View
- 46 18.33 eV View
- 47 18.93 eV View
- 48 19.36 eV View
- 49 20.14 eV View
- 50 20.46 eV View
- 51 20.70 eV View
- 52 21.28 eV View
- 53 21.90 eV View
- 54 22.21 eV View
- 55 22.95 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 25.35 cm-1 View
- 2 70.19 cm-1 View
- 3 170.38 cm-1 View
- 4 182.57 cm-1 View
- 5 256.09 cm-1 View
- 6 282.63 cm-1 View
- 7 288.95 cm-1 View
- 8 329.24 cm-1 View
- 9 396.59 cm-1 View
- 10 426.32 cm-1 View
- 11 453.77 cm-1 View
- 12 509.84 cm-1 View
- 13 549.15 cm-1 View
- 14 570.74 cm-1 View
- 15 743.32 cm-1 View
- 16 801.39 cm-1 View
- 17 847.94 cm-1 View
- 18 891.40 cm-1 View
- 19 921.91 cm-1 View
- 20 996.06 cm-1 View
- 21 1014.99 cm-1 View
- 22 1046.20 cm-1 View
- 23 1065.79 cm-1 View
- 24 1082.82 cm-1 View
- 25 1099.63 cm-1 View
- 26 1119.13 cm-1 View
- 27 1137.00 cm-1 View
- 28 1176.53 cm-1 View
- 29 1202.72 cm-1 View
- 30 1205.72 cm-1 View
- 31 1260.80 cm-1 View
- 32 1272.98 cm-1 View
- 33 1327.97 cm-1 View
- 34 1336.83 cm-1 View
- 35 1368.24 cm-1 View
- 36 1389.15 cm-1 View
- 37 1396.48 cm-1 View
- 38 1400.64 cm-1 View
- 39 1406.73 cm-1 View
- 40 1413.62 cm-1 View
- 41 1422.78 cm-1 View
- 42 2852.72 cm-1 View
- 43 2859.44 cm-1 View
- 44 2920.85 cm-1 View
- 45 2943.56 cm-1 View
- 46 3091.02 cm-1 View
- 47 3098.50 cm-1 View
- 48 3194.06 cm-1 View
- 49 3842.32 cm-1 View
- 50 3903.94 cm-1 View
- 51 3924.06 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -7.21 | kJ mol-1 |
| Polar Solvation Energy | -27.14 | kJ mol-1 |
| Nonpolar Solvation Energy | 19.98 | kJ mol-1 |
| Surface Area | 106.13 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 2.61 | Debye |