3-nitroaniline
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 | 325.09 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 335.00 | 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 | 102.80 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 136.06 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 170.20 | J mol-1 K-1 |
| Rotational | 123.59 | J mol-1 K-1 |
| Vibrational | 90.17 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 383.96 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 68.82 | kJ mol-1 |
Molecular Orbitals
- 1 -550.99 eV View
- 2 -550.94 eV View
- 3 -425.92 eV View
- 4 -417.65 eV View
- 5 -302.46 eV View
- 6 -302.16 eV View
- 7 -300.89 eV View
- 8 -300.75 eV View
- 9 -300.67 eV View
- 10 -300.58 eV View
- 11 -41.28 eV View
- 12 -34.98 eV View
- 13 -32.03 eV View
- 14 -30.03 eV View
- 15 -27.45 eV View
- 16 -26.05 eV View
- 17 -23.93 eV View
- 18 -21.49 eV View
- 19 -20.35 eV View
- 20 -18.46 eV View
- 21 -18.07 eV View
- 22 -17.42 eV View
- 23 -17.21 eV View
- 24 -16.32 eV View
- 25 -16.11 eV View
- 26 -15.25 eV View
- 27 -14.89 eV View
- 28 -13.80 eV View
- 29 -13.22 eV View
- 30 -12.66 eV View
- 31 -11.14 eV View
- 32 -9.33 eV View
- 33 -9.32 eV View
- 34 -8.52 eV View
- 35 -7.40 eV View
- 36 -6.70 eV View
- 37 5.09 eV View
- 38 6.98 eV View
- 39 8.08 eV View
- 40 12.79 eV View
- 41 13.24 eV View
- 42 15.36 eV View
- 43 15.95 eV View
- 44 17.12 eV View
- 45 18.18 eV View
- 46 18.76 eV View
- 47 19.35 eV View
- 48 19.98 eV View
- 49 21.95 eV View
- 50 22.22 eV View
- 51 23.04 eV View
- 52 23.36 eV View
- 53 24.51 eV View
- 54 25.93 eV View
- 55 29.44 eV View
- 56 30.23 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 14.77 cm-1 View
- 2 19.42 cm-1 View
- 3 149.46 cm-1 View
- 4 192.59 cm-1 View
- 5 214.23 cm-1 View
- 6 368.71 cm-1 View
- 7 385.17 cm-1 View
- 8 394.43 cm-1 View
- 9 420.24 cm-1 View
- 10 511.60 cm-1 View
- 11 521.06 cm-1 View
- 12 565.99 cm-1 View
- 13 618.16 cm-1 View
- 14 671.73 cm-1 View
- 15 756.90 cm-1 View
- 16 791.11 cm-1 View
- 17 819.62 cm-1 View
- 18 918.31 cm-1 View
- 19 936.19 cm-1 View
- 20 1001.00 cm-1 View
- 21 1007.93 cm-1 View
- 22 1048.54 cm-1 View
- 23 1082.57 cm-1 View
- 24 1146.55 cm-1 View
- 25 1178.29 cm-1 View
- 26 1189.87 cm-1 View
- 27 1262.57 cm-1 View
- 28 1363.55 cm-1 View
- 29 1422.22 cm-1 View
- 30 1563.52 cm-1 View
- 31 1575.71 cm-1 View
- 32 1608.41 cm-1 View
- 33 1625.01 cm-1 View
- 34 1766.27 cm-1 View
- 35 1778.88 cm-1 View
- 36 1886.63 cm-1 View
- 37 3022.76 cm-1 View
- 38 3038.01 cm-1 View
- 39 3049.03 cm-1 View
- 40 3065.49 cm-1 View
- 41 3499.91 cm-1 View
- 42 3550.72 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -25.96 | kJ mol-1 |
| Polar Solvation Energy | -38.02 | kJ mol-1 |
| Nonpolar Solvation Energy | 12.08 | kJ mol-1 |
| Surface Area | 125.71 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 7.72 | Debye |