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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
CCSD=FULL/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0786 |
-1.2546 |
0.0000 |
|
-1.2547 |
0.0000 |
0.0764 |
| N2 |
0.0075 |
0.1431 |
0.0000 |
|
0.1431 |
0.0000 |
0.0078 |
| O3 |
0.0075 |
0.6852 |
1.0927 |
|
0.6852 |
1.0927 |
0.0088 |
| O4 |
0.0075 |
0.6852 |
-1.0927 |
|
0.6852 |
-1.0927 |
0.0088 |
| H5 |
-0.3620 |
-1.5915 |
-0.8538 |
|
-1.5909 |
-0.8538 |
-0.3649 |
| H6 |
-0.3620 |
-1.5915 |
0.8538 |
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-1.5909 |
0.8538 |
-0.3649 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
| N1 |
|
1.3995 |
2.2275 |
2.2275 |
1.0182 |
1.0182 |
| N2 |
1.3995 |
|
1.2198 |
1.2198 |
1.9684 |
1.9684 |
| O3 |
2.2275 |
1.2198 |
| 2.1853 |
3.0181 |
2.3189 |
| O4 |
2.2275 |
1.2198 |
2.1853 |
| 2.3189 |
3.0181 |
| H5 |
1.0182 |
1.9684 |
3.0181 |
2.3189 |
| 1.7077 |
| H6 |
1.0182 |
1.9684 |
2.3189 |
3.0181 |
1.7077 |
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Maximum atom distance is 3.0181Å
between atoms O3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
O3 |
116.353 |
|
N1 |
N2 |
O4 |
116.353 |
|
O3 |
N2 |
O4 |
127.221 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
N1 |
H5 |
107.969 |
|
N2 |
N1 |
H6 |
107.969 |
|
H5 |
N1 |
H6 |
113.981 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.