Benzene-1,2-diol
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 | 298.95 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 308.86 | 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 | 86.20 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 119.46 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 167.37 | J mol-1 K-1 |
| Rotational | 116.68 | J mol-1 K-1 |
| Vibrational | 63.75 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 347.80 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -262.93 | kJ mol-1 |
Molecular Orbitals
- 1 -552.62 eV View
- 2 -552.61 eV View
- 3 -301.82 eV View
- 4 -301.81 eV View
- 5 -300.16 eV View
- 6 -300.12 eV View
- 7 -300.06 eV View
- 8 -300.05 eV View
- 9 -36.89 eV View
- 10 -36.10 eV View
- 11 -29.52 eV View
- 12 -25.99 eV View
- 13 -25.55 eV View
- 14 -21.19 eV View
- 15 -20.99 eV View
- 16 -18.80 eV View
- 17 -17.09 eV View
- 18 -16.80 eV View
- 19 -15.05 eV View
- 20 -14.89 eV View
- 21 -14.72 eV View
- 22 -13.28 eV View
- 23 -13.17 eV View
- 24 -12.80 eV View
- 25 -12.33 eV View
- 26 -11.32 eV View
- 27 -11.05 eV View
- 28 -7.38 eV View
- 29 -6.46 eV View
- 30 7.24 eV View
- 31 7.46 eV View
- 32 13.17 eV View
- 33 13.66 eV View
- 34 15.86 eV View
- 35 16.93 eV View
- 36 17.07 eV View
- 37 17.98 eV View
- 38 19.47 eV View
- 39 20.28 eV View
- 40 20.59 eV View
- 41 23.47 eV View
- 42 23.65 eV View
- 43 24.68 eV View
- 44 24.97 eV View
- 45 29.59 eV View
- 46 30.98 eV View
Jmol._Canvas2D (JSmol) "jmol_orbitals"[x]
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 99.92 cm-1 View
- 2 161.64 cm-1 View
- 3 219.32 cm-1 View
- 4 270.24 cm-1 View
- 5 431.63 cm-1 View
- 6 437.11 cm-1 View
- 7 452.86 cm-1 View
- 8 492.17 cm-1 View
- 9 549.72 cm-1 View
- 10 588.95 cm-1 View
- 11 695.52 cm-1 View
- 12 781.84 cm-1 View
- 13 861.07 cm-1 View
- 14 887.41 cm-1 View
- 15 895.87 cm-1 View
- 16 957.87 cm-1 View
- 17 1001.40 cm-1 View
- 18 1109.06 cm-1 View
- 19 1117.38 cm-1 View
- 20 1154.57 cm-1 View
- 21 1202.63 cm-1 View
- 22 1268.63 cm-1 View
- 23 1334.75 cm-1 View
- 24 1383.88 cm-1 View
- 25 1397.13 cm-1 View
- 26 1505.50 cm-1 View
- 27 1597.96 cm-1 View
- 28 1638.50 cm-1 View
- 29 1791.80 cm-1 View
- 30 1795.40 cm-1 View
- 31 3053.18 cm-1 View
- 32 3060.73 cm-1 View
- 33 3067.27 cm-1 View
- 34 3079.13 cm-1 View
- 35 3855.03 cm-1 View
- 36 3878.59 cm-1 View
Jmol._Canvas2D (JSmol) "jmol_vib"[x]
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -5.54 | kJ mol-1 |
| Polar Solvation Energy | -18.91 | kJ mol-1 |
| Nonpolar Solvation Energy | 13.38 | kJ mol-1 |
| Surface Area | 99.46 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 0.84 | Debye |
Jmol._Canvas2D (JSmol) "jmol_solvation"[x]