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 | 633.21 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 643.12 | 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 | 146.10 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 179.36 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 170.03 | J mol-1 K-1 |
| Rotational | 123.66 | J mol-1 K-1 |
| Vibrational | 115.79 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 409.48 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 140.26 | kJ mol-1 |
Molecular Orbitals
- 1 -300.92 eV View
- 2 -300.58 eV View
- 3 -300.53 eV View
- 4 -300.37 eV View
- 5 -300.36 eV View
- 6 -300.27 eV View
- 7 -299.79 eV View
- 8 -299.64 eV View
- 9 -299.64 eV View
- 10 -299.36 eV View
- 11 -30.74 eV View
- 12 -28.32 eV View
- 13 -26.36 eV View
- 14 -25.68 eV View
- 15 -24.43 eV View
- 16 -23.94 eV View
- 17 -22.17 eV View
- 18 -20.06 eV View
- 19 -18.66 eV View
- 20 -17.81 eV View
- 21 -16.13 eV View
- 22 -15.74 eV View
- 23 -15.43 eV View
- 24 -15.11 eV View
- 25 -14.90 eV View
- 26 -14.64 eV View
- 27 -14.12 eV View
- 28 -13.84 eV View
- 29 -13.72 eV View
- 30 -13.11 eV View
- 31 -12.77 eV View
- 32 -12.48 eV View
- 33 -12.20 eV View
- 34 -11.69 eV View
- 35 -11.25 eV View
- 36 -9.14 eV View
- 37 -7.84 eV View
- 38 -7.42 eV View
- 39 8.59 eV View
- 40 11.26 eV View
- 41 15.43 eV View
- 42 15.77 eV View
- 43 16.09 eV View
- 44 17.42 eV View
- 45 17.59 eV View
- 46 18.09 eV View
- 47 18.49 eV View
- 48 18.96 eV View
- 49 19.03 eV View
- 50 19.21 eV View
- 51 19.29 eV View
- 52 19.39 eV View
- 53 19.65 eV View
- 54 19.89 eV View
- 55 20.49 eV View
- 56 20.58 eV View
- 57 20.81 eV View
- 58 20.89 eV View
- 59 21.15 eV View
- 60 21.23 eV View
- 61 22.80 eV View
- 62 23.46 eV View
- 63 23.59 eV View
- 64 25.70 eV View
- 65 26.20 eV View
- 66 28.87 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 100.58 cm-1 View
- 2 117.34 cm-1 View
- 3 140.10 cm-1 View
- 4 156.20 cm-1 View
- 5 178.30 cm-1 View
- 6 196.96 cm-1 View
- 7 267.44 cm-1 View
- 8 326.54 cm-1 View
- 9 331.71 cm-1 View
- 10 371.18 cm-1 View
- 11 459.29 cm-1 View
- 12 474.50 cm-1 View
- 13 511.89 cm-1 View
- 14 550.19 cm-1 View
- 15 560.60 cm-1 View
- 16 640.33 cm-1 View
- 17 801.66 cm-1 View
- 18 821.87 cm-1 View
- 19 856.66 cm-1 View
- 20 907.95 cm-1 View
- 21 919.98 cm-1 View
- 22 962.01 cm-1 View
- 23 965.72 cm-1 View
- 24 967.77 cm-1 View
- 25 977.85 cm-1 View
- 26 987.43 cm-1 View
- 27 998.03 cm-1 View
- 28 1043.73 cm-1 View
- 29 1061.69 cm-1 View
- 30 1068.13 cm-1 View
- 31 1087.21 cm-1 View
- 32 1093.58 cm-1 View
- 33 1115.52 cm-1 View
- 34 1137.32 cm-1 View
- 35 1182.31 cm-1 View
- 36 1195.51 cm-1 View
- 37 1221.08 cm-1 View
- 38 1232.00 cm-1 View
- 39 1273.50 cm-1 View
- 40 1310.07 cm-1 View
- 41 1323.94 cm-1 View
- 42 1342.46 cm-1 View
- 43 1373.75 cm-1 View
- 44 1387.52 cm-1 View
- 45 1396.05 cm-1 View
- 46 1396.61 cm-1 View
- 47 1397.57 cm-1 View
- 48 1397.97 cm-1 View
- 49 1403.04 cm-1 View
- 50 1407.36 cm-1 View
- 51 1417.25 cm-1 View
- 52 1427.39 cm-1 View
- 53 1441.15 cm-1 View
- 54 1447.46 cm-1 View
- 55 1635.44 cm-1 View
- 56 1840.81 cm-1 View
- 57 2926.22 cm-1 View
- 58 2934.07 cm-1 View
- 59 2971.11 cm-1 View
- 60 2972.04 cm-1 View
- 61 3042.35 cm-1 View
- 62 3043.55 cm-1 View
- 63 3049.77 cm-1 View
- 64 3067.63 cm-1 View
- 65 3074.56 cm-1 View
- 66 3075.15 cm-1 View
- 67 3076.14 cm-1 View
- 68 3080.52 cm-1 View
- 69 3081.39 cm-1 View
- 70 3168.00 cm-1 View
- 71 3171.86 cm-1 View
- 72 3172.92 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 20.21 | kJ mol-1 |
| Polar Solvation Energy | -4.40 | kJ mol-1 |
| Nonpolar Solvation Energy | 24.62 | kJ mol-1 |
| Surface Area | 128.08 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 0.20 | Debye |