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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
B3LYP/CEP-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 |
0.8929 |
|
0.8929 |
0.0000 |
0.0000 |
N2 |
0.0000 |
0.0000 |
-0.8929 |
|
-0.8929 |
0.0000 |
0.0000 |
O3 |
0.0000 |
1.1180 |
1.3678 |
|
1.3678 |
1.1180 |
0.0000 |
O4 |
0.0000 |
-1.1180 |
1.3678 |
|
1.3678 |
-1.1180 |
0.0000 |
O5 |
0.0000 |
1.1180 |
-1.3678 |
|
-1.3678 |
1.1180 |
0.0000 |
O6 |
0.0000 |
-1.1180 |
-1.3678 |
|
-1.3678 |
-1.1180 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
N2 |
O3 |
O4 |
O5 |
O6 |
N1 |
| 1.7859 |
1.2146 |
1.2146 |
2.5221 |
2.5221 |
N2 |
1.7859 |
| 2.5221 |
2.5221 |
1.2146 |
1.2146 |
O3 |
1.2146 |
2.5221 |
| 2.2359 |
2.7356 |
3.5331 |
O4 |
1.2146 |
2.5221 |
2.2359 |
| 3.5331 |
2.7356 |
O5 |
2.5221 |
1.2146 |
2.7356 |
3.5331 |
| 2.2359 |
O6 |
2.5221 |
1.2146 |
3.5331 |
2.7356 |
2.2359 |
|
Maximum atom distance is 3.5331Å
between atoms O3 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
N2 |
O5 |
113.013 |
|
N1 |
N2 |
O6 |
113.013 |
N2 |
N1 |
O3 |
113.013 |
|
N2 |
N1 |
O4 |
113.013 |
O3 |
N1 |
O4 |
133.973 |
|
O5 |
N2 |
O6 |
133.973 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.