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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for NH2NO2 (nitramide)
1910171554
B3LYP/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0821 |
-1.2483 |
0.0000 |
|
0.0002 |
0.0821 |
-1.2483 |
| N2 |
0.0022 |
0.1459 |
0.0000 |
|
0.0000 |
0.0022 |
0.1459 |
| O3 |
0.0022 |
0.6842 |
1.0924 |
|
1.0924 |
-0.0008 |
0.6842 |
| O4 |
0.0022 |
0.6842 |
-1.0924 |
|
-1.0924 |
0.0053 |
0.6842 |
| H5 |
-0.3132 |
-1.6154 |
-0.8555 |
|
-0.8563 |
-0.3108 |
-1.6154 |
| H6 |
-0.3132 |
-1.6154 |
0.8555 |
|
0.8546 |
-0.3155 |
-1.6154 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
| N1 |
|
1.3964 |
2.2213 |
2.2213 |
1.0114 |
1.0114 |
| N2 |
1.3964 |
|
1.2178 |
1.2178 |
1.9834 |
1.9834 |
| O3 |
2.2213 |
1.2178 |
| 2.1847 |
3.0302 |
2.3333 |
| O4 |
2.2213 |
1.2178 |
2.1847 |
| 2.3333 |
3.0302 |
| H5 |
1.0114 |
1.9834 |
3.0302 |
2.3333 |
| 1.7110 |
| H6 |
1.0114 |
1.9834 |
2.3333 |
3.0302 |
1.7110 |
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Maximum atom distance is 3.0302Å
between atoms O3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
O3 |
116.188 |
|
N1 |
N2 |
O4 |
116.188 |
|
O3 |
N2 |
O4 |
127.531 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
N1 |
H5 |
109.884 |
|
N2 |
N1 |
H6 |
109.884 |
|
H5 |
N1 |
H6 |
115.525 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.