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 | 379.45 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 389.36 | 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 | 97.32 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 130.57 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 166.80 | J mol-1 K-1 |
| Rotational | 116.89 | J mol-1 K-1 |
| Vibrational | 72.55 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 356.23 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 201.85 | kJ mol-1 |
Molecular Orbitals
- 1 -295.57 eV View
- 2 -295.57 eV View
- 3 -295.00 eV View
- 4 -294.75 eV View
- 5 -294.74 eV View
- 6 -294.74 eV View
- 7 -294.07 eV View
- 8 -286.19 eV View
- 9 -24.99 eV View
- 10 -21.79 eV View
- 11 -21.37 eV View
- 12 -18.78 eV View
- 13 -16.21 eV View
- 14 -15.56 eV View
- 15 -13.26 eV View
- 16 -12.52 eV View
- 17 -11.20 eV View
- 18 -10.68 eV View
- 19 -9.91 eV View
- 20 -8.96 eV View
- 21 -8.10 eV View
- 22 -7.93 eV View
- 23 -6.77 eV View
- 24 -6.71 eV View
- 25 -5.52 eV View
- 26 -4.33 eV View
- 27 -3.23 eV View
- 28 -2.24 eV View
- 29 4.19 eV View
- 30 11.99 eV View
- 31 12.32 eV View
- 32 18.46 eV View
- 33 20.02 eV View
- 34 21.42 eV View
- 35 22.76 eV View
- 36 23.48 eV View
- 37 23.84 eV View
- 38 24.80 eV View
- 39 24.91 eV View
- 40 25.91 eV View
- 41 27.73 eV View
- 42 28.86 eV View
- 43 28.89 eV View
- 44 29.38 eV View
- 45 29.49 eV View
- 46 32.77 eV View
- 47 32.82 eV View
- 48 34.99 eV View
- 49 36.11 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 75.43 cm-1 View
- 2 120.22 cm-1 View
- 3 251.12 cm-1 View
- 4 259.86 cm-1 View
- 5 353.55 cm-1 View
- 6 361.75 cm-1 View
- 7 466.25 cm-1 View
- 8 491.34 cm-1 View
- 9 550.23 cm-1 View
- 10 628.70 cm-1 View
- 11 639.23 cm-1 View
- 12 755.11 cm-1 View
- 13 821.33 cm-1 View
- 14 828.60 cm-1 View
- 15 841.51 cm-1 View
- 16 899.80 cm-1 View
- 17 954.32 cm-1 View
- 18 979.14 cm-1 View
- 19 1024.83 cm-1 View
- 20 1028.50 cm-1 View
- 21 1098.67 cm-1 View
- 22 1099.38 cm-1 View
- 23 1118.38 cm-1 View
- 24 1149.52 cm-1 View
- 25 1154.80 cm-1 View
- 26 1191.56 cm-1 View
- 27 1219.71 cm-1 View
- 28 1283.32 cm-1 View
- 29 1306.33 cm-1 View
- 30 1354.61 cm-1 View
- 31 1373.06 cm-1 View
- 32 1461.69 cm-1 View
- 33 1536.78 cm-1 View
- 34 1562.43 cm-1 View
- 35 1748.40 cm-1 View
- 36 1764.81 cm-1 View
- 37 2870.18 cm-1 View
- 38 2941.32 cm-1 View
- 39 3052.76 cm-1 View
- 40 3053.15 cm-1 View
- 41 3065.88 cm-1 View
- 42 3068.00 cm-1 View
- 43 3086.65 cm-1 View
- 44 3210.70 cm-1 View
- 45 3225.03 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -241.68 | kJ mol-1 |
| Polar Solvation Energy | -259.37 | kJ mol-1 |
| Nonpolar Solvation Energy | 17.72 | kJ mol-1 |
| Surface Area | 115.16 | Å2 |
| Charge of Molecule | -1 | |
| Dipole | 10.67 | Debye |