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 | 427.51 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 437.42 | 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 | 128.91 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 162.17 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 169.84 | J mol-1 K-1 |
| Rotational | 122.07 | J mol-1 K-1 |
| Vibrational | 113.56 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 405.47 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -732.49 | kJ mol-1 |
Molecular Orbitals
- 1 -551.40 eV View
- 2 -551.34 eV View
- 3 -551.25 eV View
- 4 -551.11 eV View
- 5 -301.94 eV View
- 6 -301.92 eV View
- 7 -301.91 eV View
- 8 -301.84 eV View
- 9 -300.76 eV View
- 10 -35.97 eV View
- 11 -35.48 eV View
- 12 -35.38 eV View
- 13 -35.30 eV View
- 14 -28.84 eV View
- 15 -25.04 eV View
- 16 -22.73 eV View
- 17 -21.77 eV View
- 18 -19.46 eV View
- 19 -18.24 eV View
- 20 -17.10 eV View
- 21 -16.75 eV View
- 22 -16.25 eV View
- 23 -16.12 eV View
- 24 -15.36 eV View
- 25 -14.72 eV View
- 26 -14.26 eV View
- 27 -13.21 eV View
- 28 -12.79 eV View
- 29 -11.63 eV View
- 30 -11.45 eV View
- 31 -11.26 eV View
- 32 -10.91 eV View
- 33 -9.96 eV View
- 34 -9.34 eV View
- 35 -9.19 eV View
- 36 -8.78 eV View
- 37 13.26 eV View
- 38 14.36 eV View
- 39 14.76 eV View
- 40 15.47 eV View
- 41 15.92 eV View
- 42 16.68 eV View
- 43 17.05 eV View
- 44 17.34 eV View
- 45 17.79 eV View
- 46 18.33 eV View
- 47 19.01 eV View
- 48 19.58 eV View
- 49 19.90 eV View
- 50 20.23 eV View
- 51 20.47 eV View
- 52 20.78 eV View
- 53 21.89 eV View
- 54 23.78 eV View
- 55 24.24 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 72.93 cm-1 View
- 2 106.09 cm-1 View
- 3 113.25 cm-1 View
- 4 206.28 cm-1 View
- 5 226.23 cm-1 View
- 6 236.05 cm-1 View
- 7 244.24 cm-1 View
- 8 287.36 cm-1 View
- 9 301.29 cm-1 View
- 10 343.49 cm-1 View
- 11 429.26 cm-1 View
- 12 485.86 cm-1 View
- 13 501.75 cm-1 View
- 14 543.20 cm-1 View
- 15 634.17 cm-1 View
- 16 662.09 cm-1 View
- 17 866.44 cm-1 View
- 18 954.47 cm-1 View
- 19 977.47 cm-1 View
- 20 1004.70 cm-1 View
- 21 1027.38 cm-1 View
- 22 1072.84 cm-1 View
- 23 1080.46 cm-1 View
- 24 1093.90 cm-1 View
- 25 1115.46 cm-1 View
- 26 1122.22 cm-1 View
- 27 1131.66 cm-1 View
- 28 1148.71 cm-1 View
- 29 1167.01 cm-1 View
- 30 1178.11 cm-1 View
- 31 1195.57 cm-1 View
- 32 1292.31 cm-1 View
- 33 1298.77 cm-1 View
- 34 1331.19 cm-1 View
- 35 1338.41 cm-1 View
- 36 1364.98 cm-1 View
- 37 1374.74 cm-1 View
- 38 1386.48 cm-1 View
- 39 1391.00 cm-1 View
- 40 1437.99 cm-1 View
- 41 1469.07 cm-1 View
- 42 2863.67 cm-1 View
- 43 2892.67 cm-1 View
- 44 2911.56 cm-1 View
- 45 2915.79 cm-1 View
- 46 2938.11 cm-1 View
- 47 3019.91 cm-1 View
- 48 3819.79 cm-1 View
- 49 3890.14 cm-1 View
- 50 3905.50 cm-1 View
- 51 3921.04 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -12.66 | kJ mol-1 |
| Polar Solvation Energy | -32.48 | kJ mol-1 |
| Nonpolar Solvation Energy | 19.81 | kJ mol-1 |
| Surface Area | 120.97 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 1.31 | Debye |