1-methyl-4-nitrobenzene
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 | 358.64 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 368.56 | 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 | 108.17 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 141.42 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 170.11 | J mol-1 K-1 |
| Rotational | 123.06 | J mol-1 K-1 |
| Vibrational | 103.75 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 396.93 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 19.67 | kJ mol-1 |
Molecular Orbitals
- 1 -550.99 eV View
- 2 -550.99 eV View
- 3 -425.99 eV View
- 4 -302.11 eV View
- 5 -301.33 eV View
- 6 -301.28 eV View
- 7 -301.28 eV View
- 8 -301.09 eV View
- 9 -300.82 eV View
- 10 -300.81 eV View
- 11 -41.33 eV View
- 12 -35.04 eV View
- 13 -30.90 eV View
- 14 -28.34 eV View
- 15 -26.87 eV View
- 16 -25.67 eV View
- 17 -22.97 eV View
- 18 -21.81 eV View
- 19 -20.28 eV View
- 20 -18.36 eV View
- 21 -17.49 eV View
- 22 -16.94 eV View
- 23 -16.72 eV View
- 24 -15.92 eV View
- 25 -15.56 eV View
- 26 -15.35 eV View
- 27 -15.27 eV View
- 28 -14.00 eV View
- 29 -12.95 eV View
- 30 -12.83 eV View
- 31 -12.38 eV View
- 32 -9.38 eV View
- 33 -9.36 eV View
- 34 -8.49 eV View
- 35 -8.20 eV View
- 36 -7.45 eV View
- 37 4.97 eV View
- 38 6.58 eV View
- 39 7.84 eV View
- 40 12.82 eV View
- 41 12.83 eV View
- 42 15.96 eV View
- 43 16.04 eV View
- 44 17.66 eV View
- 45 17.78 eV View
- 46 19.04 eV View
- 47 19.10 eV View
- 48 19.39 eV View
- 49 19.63 eV View
- 50 21.64 eV View
- 51 21.82 eV View
- 52 22.79 eV View
- 53 23.61 eV View
- 54 23.87 eV View
- 55 25.65 eV View
- 56 29.31 eV View
- 57 30.08 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 29.61 cm-1 View
- 2 60.32 cm-1 View
- 3 98.08 cm-1 View
- 4 216.73 cm-1 View
- 5 271.60 cm-1 View
- 6 354.10 cm-1 View
- 7 367.98 cm-1 View
- 8 374.49 cm-1 View
- 9 475.28 cm-1 View
- 10 534.40 cm-1 View
- 11 628.97 cm-1 View
- 12 635.17 cm-1 View
- 13 642.71 cm-1 View
- 14 760.12 cm-1 View
- 15 789.75 cm-1 View
- 16 851.28 cm-1 View
- 17 867.23 cm-1 View
- 18 948.29 cm-1 View
- 19 985.66 cm-1 View
- 20 987.60 cm-1 View
- 21 987.71 cm-1 View
- 22 1038.86 cm-1 View
- 23 1058.36 cm-1 View
- 24 1148.45 cm-1 View
- 25 1175.06 cm-1 View
- 26 1205.42 cm-1 View
- 27 1237.36 cm-1 View
- 28 1339.25 cm-1 View
- 29 1345.39 cm-1 View
- 30 1389.12 cm-1 View
- 31 1390.88 cm-1 View
- 32 1436.18 cm-1 View
- 33 1541.81 cm-1 View
- 34 1604.57 cm-1 View
- 35 1617.25 cm-1 View
- 36 1769.48 cm-1 View
- 37 1797.17 cm-1 View
- 38 1891.21 cm-1 View
- 39 3027.49 cm-1 View
- 40 3030.08 cm-1 View
- 41 3052.98 cm-1 View
- 42 3058.46 cm-1 View
- 43 3070.96 cm-1 View
- 44 3077.81 cm-1 View
- 45 3169.99 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -12.27 | kJ mol-1 |
| Polar Solvation Energy | -32.99 | kJ mol-1 |
| Nonpolar Solvation Energy | 20.69 | kJ mol-1 |
| Surface Area | 121.84 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 6.77 | Debye |