1-phenylethanone
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 | 371.03 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 380.95 | 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 | 91.05 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 124.30 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 168.46 | J mol-1 K-1 |
| Rotational | 120.23 | J mol-1 K-1 |
| Vibrational | 59.42 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 348.11 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -73.85 | kJ mol-1 |
Molecular Orbitals
- 1 -551.52 eV View
- 2 -302.58 eV View
- 3 -300.64 eV View
- 4 -300.41 eV View
- 5 -300.41 eV View
- 6 -300.40 eV View
- 7 -300.36 eV View
- 8 -300.31 eV View
- 9 -300.28 eV View
- 10 -35.98 eV View
- 11 -30.02 eV View
- 12 -26.95 eV View
- 13 -26.22 eV View
- 14 -25.54 eV View
- 15 -21.78 eV View
- 16 -21.05 eV View
- 17 -19.08 eV View
- 18 -17.69 eV View
- 19 -16.18 eV View
- 20 -15.69 eV View
- 21 -15.46 eV View
- 22 -15.27 eV View
- 23 -14.70 eV View
- 24 -14.08 eV View
- 25 -13.38 eV View
- 26 -12.88 eV View
- 27 -12.30 eV View
- 28 -11.80 eV View
- 29 -11.14 eV View
- 30 -8.85 eV View
- 31 -7.86 eV View
- 32 -7.58 eV View
- 33 5.80 eV View
- 34 7.18 eV View
- 35 9.47 eV View
- 36 13.94 eV View
- 37 15.26 eV View
- 38 16.61 eV View
- 39 17.07 eV View
- 40 17.96 eV View
- 41 18.69 eV View
- 42 19.17 eV View
- 43 19.32 eV View
- 44 19.57 eV View
- 45 20.01 eV View
- 46 20.92 eV View
- 47 23.16 eV View
- 48 23.81 eV View
- 49 24.11 eV View
- 50 24.72 eV View
- 51 27.50 eV View
- 52 30.32 eV View
- 53 31.05 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 21.96 cm-1 View
- 2 144.04 cm-1 View
- 3 164.71 cm-1 View
- 4 237.42 cm-1 View
- 5 353.45 cm-1 View
- 6 382.38 cm-1 View
- 7 405.93 cm-1 View
- 8 467.19 cm-1 View
- 9 583.42 cm-1 View
- 10 604.47 cm-1 View
- 11 629.82 cm-1 View
- 12 665.63 cm-1 View
- 13 779.93 cm-1 View
- 14 808.30 cm-1 View
- 15 849.31 cm-1 View
- 16 938.48 cm-1 View
- 17 981.38 cm-1 View
- 18 993.83 cm-1 View
- 19 1003.96 cm-1 View
- 20 1019.11 cm-1 View
- 21 1026.91 cm-1 View
- 22 1096.27 cm-1 View
- 23 1112.71 cm-1 View
- 24 1155.70 cm-1 View
- 25 1173.76 cm-1 View
- 26 1205.94 cm-1 View
- 27 1232.43 cm-1 View
- 28 1315.78 cm-1 View
- 29 1354.79 cm-1 View
- 30 1388.11 cm-1 View
- 31 1399.07 cm-1 View
- 32 1409.44 cm-1 View
- 33 1539.08 cm-1 View
- 34 1592.21 cm-1 View
- 35 1777.73 cm-1 View
- 36 1795.66 cm-1 View
- 37 1955.92 cm-1 View
- 38 3040.92 cm-1 View
- 39 3044.02 cm-1 View
- 40 3057.22 cm-1 View
- 41 3065.85 cm-1 View
- 42 3077.67 cm-1 View
- 43 3080.94 cm-1 View
- 44 3083.28 cm-1 View
- 45 3177.05 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 3.21 | kJ mol-1 |
| Polar Solvation Energy | -16.43 | kJ mol-1 |
| Nonpolar Solvation Energy | 19.65 | kJ mol-1 |
| Surface Area | 113.55 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 3.72 | Debye |