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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 NH2NO (Nitrosamide)
1A C1
1910171554
InChI=1S/H2N2O/c1-2-3/h(H2,1,3) INChIKey=XKLJHFLUAHKGGU-UHFFFAOYSA-N
M06-2X/STO-3G
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
-1.1448 |
0.2611 |
0.0107 |
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-1.1481 |
0.2458 |
-0.0123 |
N2 |
-0.1892 |
-0.5621 |
0.0097 |
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-0.1817 |
-0.5645 |
-0.0092 |
N3 |
1.0940 |
0.1568 |
-0.1209 |
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1.0945 |
0.1740 |
-0.0887 |
H4 |
1.0097 |
1.1313 |
0.2732 |
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0.9868 |
1.1371 |
0.3272 |
H5 |
1.8148 |
-0.3833 |
0.4195 |
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1.8086 |
-0.3700 |
0.4565 |
Atom - Atom Distances (Å)
|
O1 |
N2 |
N3 |
H4 |
H5 |
O1 |
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1.2613 |
2.2451 |
2.3383 |
3.0564 |
N2 |
1.2613 |
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1.4766 |
2.0914 |
2.0533 |
N3 |
2.2451 |
1.4766 |
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1.0546 |
1.0504 |
H4 |
2.3383 |
2.0914 |
1.0546 |
| 1.7216 |
H5 |
3.0564 |
2.0533 |
1.0504 |
1.7216 |
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Maximum atom distance is 3.0564Å
between atoms O1 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
N2 |
N3 |
109.924 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
N2 |
N3 |
H4 |
110.322 |
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N2 |
N3 |
H5 |
107.491 |
H4 |
N3 |
H5 |
109.743 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.