1-chloro-4-nitrobenzene
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 | 259.96 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 269.87 | 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 | 98.98 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 132.24 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 171.80 | J mol-1 K-1 |
| Rotational | 125.68 | J mol-1 K-1 |
| Vibrational | 89.93 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 387.41 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 35.33 | kJ mol-1 |
Molecular Orbitals
- 1 -2820.78 eV View
- 2 -551.32 eV View
- 3 -551.32 eV View
- 4 -426.31 eV View
- 5 -302.84 eV View
- 6 -302.59 eV View
- 7 -301.79 eV View
- 8 -301.79 eV View
- 9 -301.51 eV View
- 10 -301.50 eV View
- 11 -281.95 eV View
- 12 -212.37 eV View
- 13 -212.21 eV View
- 14 -212.20 eV View
- 15 -41.63 eV View
- 16 -35.35 eV View
- 17 -31.80 eV View
- 18 -29.87 eV View
- 19 -27.41 eV View
- 20 -27.02 eV View
- 21 -23.63 eV View
- 22 -22.39 eV View
- 23 -20.71 eV View
- 24 -18.68 eV View
- 25 -17.79 eV View
- 26 -17.31 eV View
- 27 -16.94 eV View
- 28 -16.39 eV View
- 29 -15.80 eV View
- 30 -15.75 eV View
- 31 -14.35 eV View
- 32 -13.37 eV View
- 33 -13.25 eV View
- 34 -11.81 eV View
- 35 -10.85 eV View
- 36 -9.67 eV View
- 37 -9.65 eV View
- 38 -8.98 eV View
- 39 -8.33 eV View
- 40 -7.72 eV View
- 41 4.57 eV View
- 42 6.08 eV View
- 43 7.45 eV View
- 44 10.95 eV View
- 45 12.46 eV View
- 46 12.48 eV View
- 47 16.01 eV View
- 48 16.94 eV View
- 49 17.43 eV View
- 50 18.47 eV View
- 51 20.86 eV View
- 52 21.29 eV View
- 53 21.83 eV View
- 54 22.55 eV View
- 55 22.90 eV View
- 56 24.93 eV View
- 57 28.48 eV View
- 58 29.23 eV View
Jmol._Canvas2D (JSmol) "jmol_orbitals"[x]
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 30.11 cm-1 View
- 2 84.05 cm-1 View
- 3 191.46 cm-1 View
- 4 261.61 cm-1 View
- 5 315.67 cm-1 View
- 6 320.68 cm-1 View
- 7 354.57 cm-1 View
- 8 474.65 cm-1 View
- 9 530.55 cm-1 View
- 10 532.51 cm-1 View
- 11 637.60 cm-1 View
- 12 640.55 cm-1 View
- 13 709.55 cm-1 View
- 14 765.31 cm-1 View
- 15 851.41 cm-1 View
- 16 852.63 cm-1 View
- 17 890.15 cm-1 View
- 18 988.82 cm-1 View
- 19 1014.00 cm-1 View
- 20 1037.19 cm-1 View
- 21 1118.75 cm-1 View
- 22 1138.70 cm-1 View
- 23 1181.55 cm-1 View
- 24 1227.80 cm-1 View
- 25 1310.15 cm-1 View
- 26 1334.42 cm-1 View
- 27 1534.56 cm-1 View
- 28 1557.17 cm-1 View
- 29 1602.51 cm-1 View
- 30 1765.37 cm-1 View
- 31 1780.43 cm-1 View
- 32 1895.37 cm-1 View
- 33 3025.79 cm-1 View
- 34 3028.39 cm-1 View
- 35 3058.71 cm-1 View
- 36 3061.98 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 | 0.00 | kJ mol-1 |
| Polar Solvation Energy | 0.00 | kJ mol-1 |
| Nonpolar Solvation Energy | 0.00 | kJ mol-1 |
| Surface Area | Å2 | |
| Charge of Molecule | 0 | |
| Dipole | 0.00 | Debye |
Jmol._Canvas2D (JSmol) "jmol_solvation"[x]