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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
MP2=FULL/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.1649 |
0.2728 |
0.0118 |
|
-1.1685 |
0.2572 |
-0.0150 |
| N2 |
-0.1834 |
-0.5903 |
0.0080 |
|
-0.1754 |
-0.5926 |
-0.0136 |
| N3 |
1.1229 |
0.1679 |
-0.1398 |
|
1.1240 |
0.1864 |
-0.1020 |
| H4 |
0.9637 |
1.1181 |
0.3123 |
|
0.9387 |
1.1214 |
0.3711 |
| H5 |
1.7799 |
-0.3441 |
0.5158 |
|
1.7687 |
-0.3351 |
0.5583 |
Atom - Atom Distances (Å)
| |
O1 |
N2 |
N3 |
H4 |
H5 |
| O1 |
|
1.3070 |
2.2952 |
2.3100 |
3.0507 |
| N2 |
1.3070 |
|
1.5176 |
2.0802 |
2.0428 |
| N3 |
2.2952 |
1.5176 |
|
1.0642 |
1.0600 |
| H4 |
2.3100 |
2.0802 |
1.0642 |
| 1.6869 |
| H5 |
3.0507 |
2.0428 |
1.0600 |
1.6869 |
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Maximum atom distance is 3.0507Å
between atoms O1 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
N2 |
N3 |
108.466 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
N3 |
H4 |
106.019 |
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N2 |
N3 |
H5 |
103.410 |
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H4 |
N3 |
H5 |
105.140 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.