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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for N2O4 (Dinitrogen tetroxide)
1Ag D2D
1910171554
InChI=1S/N2O4/c3-1(4)2(5)6 INChIKey=WFPZPJSADLPSON-UHFFFAOYSA-N
MP3/6-31G*
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
0.8380 |
|
0.8380 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
0.0000 |
-0.8380 |
|
-0.8380 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.0981 |
1.3012 |
|
1.3012 |
1.0981 |
0.0000 |
| O4 |
0.0000 |
-1.0981 |
1.3012 |
|
1.3012 |
-1.0981 |
0.0000 |
| O5 |
0.0000 |
1.0981 |
-1.3012 |
|
-1.3012 |
1.0981 |
0.0000 |
| O6 |
0.0000 |
-1.0981 |
-1.3012 |
|
-1.3012 |
-1.0981 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
O3 |
O4 |
O5 |
O6 |
| N1 |
| 1.6760 |
1.1918 |
1.1918 |
2.4046 |
2.4046 |
| N2 |
1.6760 |
| 2.4046 |
2.4046 |
1.1918 |
1.1918 |
| O3 |
1.1918 |
2.4046 |
| 2.1961 |
2.6025 |
3.4053 |
| O4 |
1.1918 |
2.4046 |
2.1961 |
| 3.4053 |
2.6025 |
| O5 |
2.4046 |
1.1918 |
2.6025 |
3.4053 |
| 2.1961 |
| O6 |
2.4046 |
1.1918 |
3.4053 |
2.6025 |
2.1961 |
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Maximum atom distance is 3.4053Å
between atoms O3 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
O5 |
112.874 |
|
N1 |
N2 |
O6 |
112.874 |
|
N2 |
N1 |
O3 |
112.874 |
|
N2 |
N1 |
O4 |
112.874 |
|
O3 |
N1 |
O4 |
134.252 |
|
O5 |
N2 |
O6 |
134.252 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.