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 | 434.04 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 443.95 | 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 | 142.11 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 175.37 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 171.16 | J mol-1 K-1 |
| Rotational | 126.33 | J mol-1 K-1 |
| Vibrational | 160.50 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 457.99 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -338.14 | kJ mol-1 |
Molecular Orbitals
- 1 -2473.29 eV View
- 2 -552.49 eV View
- 3 -551.36 eV View
- 4 -417.05 eV View
- 5 -304.15 eV View
- 6 -302.42 eV View
- 7 -302.42 eV View
- 8 -301.77 eV View
- 9 -301.26 eV View
- 10 -238.68 eV View
- 11 -174.38 eV View
- 12 -174.30 eV View
- 13 -174.20 eV View
- 14 -37.90 eV View
- 15 -34.98 eV View
- 16 -31.61 eV View
- 17 -27.90 eV View
- 18 -25.73 eV View
- 19 -24.51 eV View
- 20 -23.03 eV View
- 21 -21.59 eV View
- 22 -19.42 eV View
- 23 -17.92 eV View
- 24 -16.90 eV View
- 25 -16.55 eV View
- 26 -15.82 eV View
- 27 -15.53 eV View
- 28 -15.05 eV View
- 29 -14.69 eV View
- 30 -14.36 eV View
- 31 -13.81 eV View
- 32 -13.53 eV View
- 33 -12.78 eV View
- 34 -12.46 eV View
- 35 -11.58 eV View
- 36 -10.74 eV View
- 37 -9.37 eV View
- 38 -9.32 eV View
- 39 -8.77 eV View
- 40 -8.21 eV View
- 41 7.92 eV View
- 42 10.75 eV View
- 43 13.02 eV View
- 44 13.77 eV View
- 45 15.48 eV View
- 46 16.12 eV View
- 47 16.99 eV View
- 48 17.66 eV View
- 49 17.92 eV View
- 50 18.25 eV View
- 51 18.46 eV View
- 52 18.70 eV View
- 53 18.91 eV View
- 54 19.62 eV View
- 55 19.86 eV View
- 56 20.20 eV View
- 57 20.80 eV View
- 58 21.31 eV View
- 59 21.86 eV View
- 60 27.07 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 26.62 cm-1 View
- 2 54.65 cm-1 View
- 3 69.59 cm-1 View
- 4 101.45 cm-1 View
- 5 140.57 cm-1 View
- 6 167.42 cm-1 View
- 7 177.14 cm-1 View
- 8 192.69 cm-1 View
- 9 224.24 cm-1 View
- 10 250.51 cm-1 View
- 11 324.64 cm-1 View
- 12 365.57 cm-1 View
- 13 381.71 cm-1 View
- 14 498.72 cm-1 View
- 15 644.21 cm-1 View
- 16 690.38 cm-1 View
- 17 751.53 cm-1 View
- 18 807.11 cm-1 View
- 19 847.82 cm-1 View
- 20 878.83 cm-1 View
- 21 945.06 cm-1 View
- 22 997.45 cm-1 View
- 23 1009.86 cm-1 View
- 24 1035.72 cm-1 View
- 25 1082.92 cm-1 View
- 26 1088.22 cm-1 View
- 27 1101.17 cm-1 View
- 28 1110.55 cm-1 View
- 29 1136.79 cm-1 View
- 30 1140.80 cm-1 View
- 31 1197.18 cm-1 View
- 32 1263.43 cm-1 View
- 33 1272.97 cm-1 View
- 34 1337.76 cm-1 View
- 35 1347.13 cm-1 View
- 36 1357.34 cm-1 View
- 37 1363.51 cm-1 View
- 38 1367.39 cm-1 View
- 39 1370.80 cm-1 View
- 40 1373.39 cm-1 View
- 41 1375.41 cm-1 View
- 42 1418.76 cm-1 View
- 43 1707.43 cm-1 View
- 44 1965.63 cm-1 View
- 45 2800.02 cm-1 View
- 46 2973.25 cm-1 View
- 47 3021.51 cm-1 View
- 48 3048.18 cm-1 View
- 49 3051.59 cm-1 View
- 50 3058.15 cm-1 View
- 51 3089.18 cm-1 View
- 52 3120.79 cm-1 View
- 53 3141.34 cm-1 View
- 54 3374.79 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -3.87 | kJ mol-1 |
| Polar Solvation Energy | -32.22 | kJ mol-1 |
| Nonpolar Solvation Energy | 28.34 | kJ mol-1 |
| Surface Area | 145.63 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 1.43 | Debye |