4-nitrophenol
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 | 298.75 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 308.66 | 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 | 101.11 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 134.37 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 170.29 | J mol-1 K-1 |
| Rotational | 123.03 | J mol-1 K-1 |
| Vibrational | 85.79 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 379.11 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -132.40 | kJ mol-1 |
Molecular Orbitals
- 1 -553.22 eV View
- 2 -550.94 eV View
- 3 -550.91 eV View
- 4 -425.96 eV View
- 5 -303.03 eV View
- 6 -301.97 eV View
- 7 -301.55 eV View
- 8 -301.47 eV View
- 9 -300.88 eV View
- 10 -300.80 eV View
- 11 -41.30 eV View
- 12 -37.13 eV View
- 13 -35.00 eV View
- 14 -30.73 eV View
- 15 -27.45 eV View
- 16 -27.08 eV View
- 17 -23.75 eV View
- 18 -22.17 eV View
- 19 -20.55 eV View
- 20 -18.89 eV View
- 21 -18.02 eV View
- 22 -17.47 eV View
- 23 -17.02 eV View
- 24 -16.17 eV View
- 25 -15.64 eV View
- 26 -15.47 eV View
- 27 -14.76 eV View
- 28 -14.53 eV View
- 29 -13.37 eV View
- 30 -12.19 eV View
- 31 -12.11 eV View
- 32 -9.34 eV View
- 33 -9.34 eV View
- 34 -8.74 eV View
- 35 -7.56 eV View
- 36 -7.43 eV View
- 37 5.07 eV View
- 38 6.42 eV View
- 39 7.94 eV View
- 40 12.88 eV View
- 41 12.91 eV View
- 42 14.64 eV View
- 43 15.90 eV View
- 44 17.17 eV View
- 45 17.56 eV View
- 46 18.35 eV View
- 47 19.09 eV View
- 48 21.41 eV View
- 49 21.65 eV View
- 50 22.51 eV View
- 51 23.35 eV View
- 52 23.75 eV View
- 53 25.32 eV View
- 54 28.94 eV View
- 55 29.88 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 34.43 cm-1 View
- 2 100.01 cm-1 View
- 3 223.03 cm-1 View
- 4 283.39 cm-1 View
- 5 343.00 cm-1 View
- 6 368.12 cm-1 View
- 7 371.57 cm-1 View
- 8 422.58 cm-1 View
- 9 490.51 cm-1 View
- 10 543.83 cm-1 View
- 11 625.90 cm-1 View
- 12 642.75 cm-1 View
- 13 644.40 cm-1 View
- 14 772.65 cm-1 View
- 15 793.61 cm-1 View
- 16 841.63 cm-1 View
- 17 892.14 cm-1 View
- 18 962.34 cm-1 View
- 19 984.00 cm-1 View
- 20 1010.86 cm-1 View
- 21 1063.36 cm-1 View
- 22 1155.22 cm-1 View
- 23 1184.34 cm-1 View
- 24 1218.24 cm-1 View
- 25 1228.38 cm-1 View
- 26 1296.30 cm-1 View
- 27 1400.42 cm-1 View
- 28 1434.84 cm-1 View
- 29 1568.79 cm-1 View
- 30 1602.56 cm-1 View
- 31 1621.80 cm-1 View
- 32 1769.56 cm-1 View
- 33 1785.93 cm-1 View
- 34 1890.35 cm-1 View
- 35 3024.23 cm-1 View
- 36 3026.74 cm-1 View
- 37 3057.29 cm-1 View
- 38 3063.36 cm-1 View
- 39 3879.46 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -28.98 | kJ mol-1 |
| Polar Solvation Energy | -40.53 | kJ mol-1 |
| Nonpolar Solvation Energy | 11.58 | kJ mol-1 |
| Surface Area | 124.46 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 6.69 | Debye |