Dinitromethane
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 | 147.33 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 157.25 | 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 | 61.27 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 94.53 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 166.91 | J mol-1 K-1 |
| Rotational | 114.31 | J mol-1 K-1 |
| Vibrational | 66.99 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 348.20 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -49.92 | kJ mol-1 |
Molecular Orbitals
- 1 -552.69 eV View
- 2 -552.68 eV View
- 3 -552.64 eV View
- 4 -552.63 eV View
- 5 -427.55 eV View
- 6 -427.54 eV View
- 7 -305.14 eV View
- 8 -42.91 eV View
- 9 -42.60 eV View
- 10 -36.68 eV View
- 11 -36.64 eV View
- 12 -29.75 eV View
- 13 -24.63 eV View
- 14 -21.50 eV View
- 15 -19.49 eV View
- 16 -19.38 eV View
- 17 -19.12 eV View
- 18 -17.97 eV View
- 19 -17.28 eV View
- 20 -16.97 eV View
- 21 -15.60 eV View
- 22 -11.08 eV View
- 23 -10.81 eV View
- 24 -10.67 eV View
- 25 -10.07 eV View
- 26 -8.72 eV View
- 27 -8.67 eV View
- 28 5.18 eV View
- 29 5.24 eV View
- 30 10.62 eV View
- 31 11.83 eV View
- 32 15.02 eV View
- 33 16.36 eV View
- 34 20.26 eV View
- 35 20.32 eV View
- 36 23.48 eV View
- 37 24.23 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 33.70 cm-1 View
- 2 65.42 cm-1 View
- 3 192.58 cm-1 View
- 4 413.74 cm-1 View
- 5 431.04 cm-1 View
- 6 566.06 cm-1 View
- 7 586.03 cm-1 View
- 8 636.93 cm-1 View
- 9 746.27 cm-1 View
- 10 894.83 cm-1 View
- 11 915.64 cm-1 View
- 12 973.30 cm-1 View
- 13 1062.89 cm-1 View
- 14 1275.76 cm-1 View
- 15 1357.45 cm-1 View
- 16 1553.18 cm-1 View
- 17 1599.73 cm-1 View
- 18 1951.82 cm-1 View
- 19 1957.24 cm-1 View
- 20 2873.84 cm-1 View
- 21 2959.81 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -45.14 | kJ mol-1 |
| Polar Solvation Energy | -57.92 | kJ mol-1 |
| Nonpolar Solvation Energy | 12.75 | kJ mol-1 |
| Surface Area | 105.37 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 4.33 | Debye |