All results from a given calculation for N2O4 (Dinitrogen tetroxide)
using model chemistry: MP3/daug-cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
D2D |
1Ag |
Energy calculated at MP3/daug-cc-pVTZ
| hartrees |
Energy at 0K | -409.565913 |
Energy at 298.15K | |
HF Energy | -408.208954 |
Nuclear repulsion energy | 243.266443 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3/daug-cc-pVTZ
Geometric Data calculated at MP3/daug-cc-pVTZ
Point Group is D2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
0.837 |
N2 |
0.000 |
0.000 |
-0.837 |
O3 |
0.000 |
1.084 |
1.294 |
O4 |
0.000 |
-1.084 |
1.294 |
O5 |
0.000 |
1.084 |
-1.294 |
O6 |
0.000 |
-1.084 |
-1.294 |
Atom - Atom Distances (Å)
|
N1 |
N2 |
O3 |
O4 |
O5 |
O6 |
N1 | | 1.6748 | 1.1765 | 1.1765 | 2.3914 | 2.3914 |
N2 | 1.6748 | | 2.3914 | 2.3914 | 1.1765 | 1.1765 | O3 | 1.1765 | 2.3914 | | 2.1687 | 2.5880 | 3.3765 | O4 | 1.1765 | 2.3914 | 2.1687 | | 3.3765 | 2.5880 | O5 | 2.3914 | 1.1765 | 2.5880 | 3.3765 | | 2.1687 | O6 | 2.3914 | 1.1765 | 3.3765 | 2.5880 | 2.1687 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
N2 |
O5 |
112.834 |
|
N1 |
N2 |
O6 |
112.834 |
N2 |
N1 |
O3 |
112.834 |
|
N2 |
N1 |
O4 |
112.834 |
O3 |
N1 |
O4 |
134.333 |
|
O5 |
N2 |
O6 |
134.333 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability