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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
HSEh1PBE/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0697 |
-1.2330 |
0.0000 |
|
0.0002 |
0.0697 |
-1.2330 |
| N2 |
0.0037 |
0.1383 |
0.0000 |
|
0.0000 |
0.0037 |
0.1383 |
| O3 |
0.0037 |
0.6809 |
1.0905 |
|
1.0905 |
0.0010 |
0.6809 |
| O4 |
0.0037 |
0.6809 |
-1.0905 |
|
-1.0904 |
0.0064 |
0.6809 |
| H5 |
-0.2867 |
-1.6159 |
-0.8652 |
|
-0.8659 |
-0.2846 |
-1.6159 |
| H6 |
-0.2867 |
-1.6159 |
0.8652 |
|
0.8645 |
-0.2889 |
-1.6159 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
| N1 |
|
1.3728 |
2.2037 |
2.2037 |
1.0111 |
1.0111 |
| N2 |
1.3728 |
|
1.2180 |
1.2180 |
1.9774 |
1.9774 |
| O3 |
2.2037 |
1.2180 |
| 2.1809 |
3.0306 |
2.3261 |
| O4 |
2.2037 |
1.2180 |
2.1809 |
| 2.3261 |
3.0306 |
| H5 |
1.0111 |
1.9774 |
3.0306 |
2.3261 |
| 1.7304 |
| H6 |
1.0111 |
1.9774 |
2.3261 |
3.0306 |
1.7304 |
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Maximum atom distance is 3.0306Å
between atoms O3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
O3 |
116.424 |
|
N1 |
N2 |
O4 |
116.424 |
|
O3 |
N2 |
O4 |
127.086 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
N1 |
H5 |
111.184 |
|
N2 |
N1 |
H6 |
111.184 |
|
H5 |
N1 |
H6 |
117.677 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.