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 | 182.72 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 192.64 | 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 | 52.16 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 85.42 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 162.43 | J mol-1 K-1 |
| Rotational | 105.85 | J mol-1 K-1 |
| Vibrational | 37.13 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 305.40 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -443.77 | kJ mol-1 |
Molecular Orbitals
- 1 -544.26 eV View
- 2 -538.72 eV View
- 3 -410.09 eV View
- 4 -294.74 eV View
- 5 -289.82 eV View
- 6 -29.77 eV View
- 7 -25.10 eV View
- 8 -24.00 eV View
- 9 -16.63 eV View
- 10 -11.86 eV View
- 11 -10.18 eV View
- 12 -8.58 eV View
- 13 -8.10 eV View
- 14 -6.85 eV View
- 15 -6.64 eV View
- 16 -4.40 eV View
- 17 -2.79 eV View
- 18 -2.21 eV View
- 19 0.00 eV View
- 20 2.46 eV View
- 21 17.72 eV View
- 22 22.76 eV View
- 23 23.93 eV View
- 24 25.13 eV View
- 25 26.55 eV View
- 26 26.60 eV View
- 27 29.50 eV View
- 28 33.60 eV View
- 29 36.95 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 190.83 cm-1 View
- 2 214.92 cm-1 View
- 3 253.74 cm-1 View
- 4 463.48 cm-1 View
- 5 527.48 cm-1 View
- 6 560.13 cm-1 View
- 7 602.32 cm-1 View
- 8 707.67 cm-1 View
- 9 998.13 cm-1 View
- 10 1071.39 cm-1 View
- 11 1140.24 cm-1 View
- 12 1198.01 cm-1 View
- 13 1251.73 cm-1 View
- 14 1351.45 cm-1 View
- 15 1529.47 cm-1 View
- 16 1673.13 cm-1 View
- 17 1919.76 cm-1 View
- 18 3090.21 cm-1 View
- 19 3319.95 cm-1 View
- 20 3478.60 cm-1 View
- 21 3848.55 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -264.56 | kJ mol-1 |
| Polar Solvation Energy | -273.25 | kJ mol-1 |
| Nonpolar Solvation Energy | 8.69 | kJ mol-1 |
| Surface Area | 84.36 | Å2 |
| Charge of Molecule | -1 | |
| Dipole | 3.43 | Debye |