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 | 528.31 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 538.22 | 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 | 123.97 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 157.23 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 168.25 | J mol-1 K-1 |
| Rotational | 121.72 | J mol-1 K-1 |
| Vibrational | 133.21 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 423.19 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -474.65 | kJ mol-1 |
Molecular Orbitals
- 1 -550.95 eV View
- 2 -550.85 eV View
- 3 -303.09 eV View
- 4 -301.91 eV View
- 5 -300.69 eV View
- 6 -300.59 eV View
- 7 -300.42 eV View
- 8 -300.28 eV View
- 9 -36.51 eV View
- 10 -34.09 eV View
- 11 -27.82 eV View
- 12 -27.21 eV View
- 13 -24.24 eV View
- 14 -22.71 eV View
- 15 -21.09 eV View
- 16 -20.53 eV View
- 17 -17.59 eV View
- 18 -16.88 eV View
- 19 -16.65 eV View
- 20 -15.62 eV View
- 21 -14.94 eV View
- 22 -14.88 eV View
- 23 -14.55 eV View
- 24 -13.30 eV View
- 25 -13.03 eV View
- 26 -12.61 eV View
- 27 -12.54 eV View
- 28 -12.11 eV View
- 29 -11.99 eV View
- 30 -11.07 eV View
- 31 -10.56 eV View
- 32 -9.59 eV View
- 33 -8.70 eV View
- 34 14.32 eV View
- 35 15.09 eV View
- 36 16.15 eV View
- 37 16.84 eV View
- 38 17.11 eV View
- 39 17.30 eV View
- 40 18.22 eV View
- 41 18.36 eV View
- 42 18.67 eV View
- 43 19.11 eV View
- 44 19.40 eV View
- 45 19.87 eV View
- 46 20.27 eV View
- 47 20.54 eV View
- 48 20.62 eV View
- 49 20.78 eV View
- 50 21.07 eV View
- 51 21.15 eV View
- 52 21.57 eV View
- 53 21.87 eV View
- 54 23.14 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 5.98 cm-1 View
- 2 24.98 cm-1 View
- 3 60.67 cm-1 View
- 4 64.84 cm-1 View
- 5 149.77 cm-1 View
- 6 166.04 cm-1 View
- 7 186.73 cm-1 View
- 8 245.11 cm-1 View
- 9 273.14 cm-1 View
- 10 333.89 cm-1 View
- 11 372.11 cm-1 View
- 12 405.34 cm-1 View
- 13 544.56 cm-1 View
- 14 558.93 cm-1 View
- 15 781.33 cm-1 View
- 16 826.28 cm-1 View
- 17 901.65 cm-1 View
- 18 934.80 cm-1 View
- 19 962.11 cm-1 View
- 20 1025.79 cm-1 View
- 21 1035.39 cm-1 View
- 22 1066.30 cm-1 View
- 23 1102.94 cm-1 View
- 24 1105.46 cm-1 View
- 25 1125.41 cm-1 View
- 26 1128.56 cm-1 View
- 27 1131.86 cm-1 View
- 28 1139.75 cm-1 View
- 29 1145.95 cm-1 View
- 30 1166.26 cm-1 View
- 31 1177.20 cm-1 View
- 32 1233.59 cm-1 View
- 33 1274.25 cm-1 View
- 34 1315.01 cm-1 View
- 35 1324.47 cm-1 View
- 36 1371.01 cm-1 View
- 37 1372.02 cm-1 View
- 38 1387.59 cm-1 View
- 39 1405.20 cm-1 View
- 40 1408.16 cm-1 View
- 41 1409.58 cm-1 View
- 42 1409.97 cm-1 View
- 43 1411.73 cm-1 View
- 44 1417.68 cm-1 View
- 45 1430.71 cm-1 View
- 46 1436.24 cm-1 View
- 47 2769.86 cm-1 View
- 48 2936.34 cm-1 View
- 49 2956.28 cm-1 View
- 50 2960.16 cm-1 View
- 51 3002.26 cm-1 View
- 52 3036.29 cm-1 View
- 53 3039.22 cm-1 View
- 54 3078.99 cm-1 View
- 55 3084.86 cm-1 View
- 56 3093.07 cm-1 View
- 57 3098.00 cm-1 View
- 58 3182.00 cm-1 View
- 59 3199.48 cm-1 View
- 60 3886.24 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 6.24 | kJ mol-1 |
| Polar Solvation Energy | -17.41 | kJ mol-1 |
| Nonpolar Solvation Energy | 23.70 | kJ mol-1 |
| Surface Area | 128.29 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 2.81 | Debye |