Phenylmethanediol
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 | 373.15 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 383.06 | 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 | 105.00 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 138.26 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 168.87 | J mol-1 K-1 |
| Rotational | 120.42 | J mol-1 K-1 |
| Vibrational | 85.60 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 374.89 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -304.99 | kJ mol-1 |
Molecular Orbitals
- 1 -551.56 eV View
- 2 -550.60 eV View
- 3 -303.31 eV View
- 4 -300.38 eV View
- 5 -300.34 eV View
- 6 -300.32 eV View
- 7 -300.32 eV View
- 8 -300.31 eV View
- 9 -300.30 eV View
- 10 -37.03 eV View
- 11 -33.83 eV View
- 12 -30.00 eV View
- 13 -26.66 eV View
- 14 -26.21 eV View
- 15 -23.05 eV View
- 16 -21.17 eV View
- 17 -20.35 eV View
- 18 -18.21 eV View
- 19 -17.67 eV View
- 20 -16.58 eV View
- 21 -15.80 eV View
- 22 -15.24 eV View
- 23 -15.03 eV View
- 24 -14.66 eV View
- 25 -12.98 eV View
- 26 -12.57 eV View
- 27 -12.11 eV View
- 28 -11.65 eV View
- 29 -11.09 eV View
- 30 -10.64 eV View
- 31 -9.05 eV View
- 32 -7.85 eV View
- 33 -7.71 eV View
- 34 6.87 eV View
- 35 7.15 eV View
- 36 13.08 eV View
- 37 15.26 eV View
- 38 15.72 eV View
- 39 16.65 eV View
- 40 17.01 eV View
- 41 17.23 eV View
- 42 18.33 eV View
- 43 19.08 eV View
- 44 19.58 eV View
- 45 19.83 eV View
- 46 20.70 eV View
- 47 21.49 eV View
- 48 23.62 eV View
- 49 23.79 eV View
- 50 24.28 eV View
- 51 25.03 eV View
- 52 29.77 eV View
- 53 31.03 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 37.81 cm-1 View
- 2 130.85 cm-1 View
- 3 221.49 cm-1 View
- 4 270.47 cm-1 View
- 5 308.89 cm-1 View
- 6 322.75 cm-1 View
- 7 358.82 cm-1 View
- 8 378.95 cm-1 View
- 9 514.81 cm-1 View
- 10 568.64 cm-1 View
- 11 628.97 cm-1 View
- 12 640.77 cm-1 View
- 13 673.25 cm-1 View
- 14 782.69 cm-1 View
- 15 851.67 cm-1 View
- 16 855.08 cm-1 View
- 17 943.05 cm-1 View
- 18 980.39 cm-1 View
- 19 1008.48 cm-1 View
- 20 1020.10 cm-1 View
- 21 1034.44 cm-1 View
- 22 1102.28 cm-1 View
- 23 1103.84 cm-1 View
- 24 1124.55 cm-1 View
- 25 1153.97 cm-1 View
- 26 1159.73 cm-1 View
- 27 1209.92 cm-1 View
- 28 1223.20 cm-1 View
- 29 1257.49 cm-1 View
- 30 1314.03 cm-1 View
- 31 1320.71 cm-1 View
- 32 1404.44 cm-1 View
- 33 1534.94 cm-1 View
- 34 1563.26 cm-1 View
- 35 1594.06 cm-1 View
- 36 1784.47 cm-1 View
- 37 1796.67 cm-1 View
- 38 2816.72 cm-1 View
- 39 3045.65 cm-1 View
- 40 3047.43 cm-1 View
- 41 3057.31 cm-1 View
- 42 3065.03 cm-1 View
- 43 3077.13 cm-1 View
- 44 3821.19 cm-1 View
- 45 3901.97 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -9.06 | kJ mol-1 |
| Polar Solvation Energy | -19.02 | kJ mol-1 |
| Nonpolar Solvation Energy | 9.95 | kJ mol-1 |
| Surface Area | 122.77 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 2.69 | Debye |