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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
MP2/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0829 |
-1.3176 |
0.0000 |
|
-1.3180 |
0.0000 |
0.0766 |
| N2 |
0.0063 |
0.1528 |
0.0000 |
|
0.1528 |
0.0000 |
0.0070 |
| O3 |
0.0063 |
0.7133 |
1.1630 |
|
0.7132 |
1.1630 |
0.0097 |
| O4 |
0.0063 |
0.7133 |
-1.1630 |
|
0.7132 |
-1.1630 |
0.0097 |
| H5 |
-0.3627 |
-1.6293 |
-0.8658 |
|
-1.6276 |
-0.8658 |
-0.3705 |
| H6 |
-0.3627 |
-1.6293 |
0.8658 |
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-1.6276 |
0.8658 |
-0.3705 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
| N1 |
|
1.4724 |
2.3415 |
2.3415 |
1.0224 |
1.0224 |
| N2 |
1.4724 |
|
1.2910 |
1.2910 |
2.0154 |
2.0154 |
| O3 |
2.3415 |
1.2910 |
| 2.3261 |
3.1209 |
2.3900 |
| O4 |
2.3415 |
1.2910 |
2.3261 |
| 2.3900 |
3.1209 |
| H5 |
1.0224 |
2.0154 |
3.1209 |
2.3900 |
| 1.7316 |
| H6 |
1.0224 |
2.0154 |
2.3900 |
3.1209 |
1.7316 |
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Maximum atom distance is 3.1209Å
between atoms O3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
O3 |
115.691 |
|
N1 |
N2 |
O4 |
115.691 |
|
O3 |
N2 |
O4 |
128.543 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
N1 |
H5 |
106.370 |
|
N2 |
N1 |
H6 |
106.370 |
|
H5 |
N1 |
H6 |
115.733 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.