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 | 386.27 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 396.18 | 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 | 83.79 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 117.05 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 161.92 | J mol-1 K-1 |
| Rotational | 107.90 | J mol-1 K-1 |
| Vibrational | 65.89 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 335.71 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 50.31 | kJ mol-1 |
Molecular Orbitals
- 1 -295.16 eV View
- 2 -295.16 eV View
- 3 -294.26 eV View
- 4 -293.01 eV View
- 5 -284.56 eV View
- 6 -22.73 eV View
- 7 -19.31 eV View
- 8 -18.13 eV View
- 9 -14.76 eV View
- 10 -11.69 eV View
- 11 -10.65 eV View
- 12 -10.08 eV View
- 13 -9.69 eV View
- 14 -8.78 eV View
- 15 -7.59 eV View
- 16 -6.82 eV View
- 17 -6.23 eV View
- 18 -5.31 eV View
- 19 -4.01 eV View
- 20 -3.28 eV View
- 21 4.86 eV View
- 22 21.53 eV View
- 23 22.01 eV View
- 24 22.50 eV View
- 25 24.23 eV View
- 26 24.30 eV View
- 27 25.12 eV View
- 28 25.51 eV View
- 29 25.57 eV View
- 30 26.04 eV View
- 31 26.91 eV View
- 32 27.16 eV View
- 33 27.46 eV View
- 34 29.11 eV View
- 35 34.09 eV View
- 36 34.26 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 94.65 cm-1 View
- 2 177.29 cm-1 View
- 3 206.10 cm-1 View
- 4 276.74 cm-1 View
- 5 285.13 cm-1 View
- 6 363.19 cm-1 View
- 7 407.91 cm-1 View
- 8 425.08 cm-1 View
- 9 605.63 cm-1 View
- 10 793.31 cm-1 View
- 11 809.00 cm-1 View
- 12 939.98 cm-1 View
- 13 962.13 cm-1 View
- 14 981.65 cm-1 View
- 15 1025.81 cm-1 View
- 16 1046.38 cm-1 View
- 17 1121.80 cm-1 View
- 18 1131.85 cm-1 View
- 19 1159.77 cm-1 View
- 20 1208.34 cm-1 View
- 21 1232.51 cm-1 View
- 22 1292.14 cm-1 View
- 23 1298.27 cm-1 View
- 24 1343.59 cm-1 View
- 25 1370.30 cm-1 View
- 26 1388.90 cm-1 View
- 27 1405.68 cm-1 View
- 28 1407.92 cm-1 View
- 29 1415.00 cm-1 View
- 30 1420.71 cm-1 View
- 31 1486.49 cm-1 View
- 32 2841.50 cm-1 View
- 33 2850.48 cm-1 View
- 34 2913.43 cm-1 View
- 35 3051.33 cm-1 View
- 36 3052.36 cm-1 View
- 37 3058.29 cm-1 View
- 38 3060.32 cm-1 View
- 39 3152.15 cm-1 View
- 40 3153.17 cm-1 View
- 41 3211.08 cm-1 View
- 42 3220.03 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -245.63 | kJ mol-1 |
| Polar Solvation Energy | -263.76 | kJ mol-1 |
| Nonpolar Solvation Energy | 18.14 | kJ mol-1 |
| Surface Area | 95.56 | Å2 |
| Charge of Molecule | -1 | |
| Dipole | 7.38 | Debye |