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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 NH2NO (Nitrosamide)
1A C1
1910171554
InChI=1S/H2N2O/c1-2-3/h(H2,1,3) INChIKey=XKLJHFLUAHKGGU-UHFFFAOYSA-N
mPW1PW91/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.1145 |
0.2187 |
-0.0000 |
|
-1.1175 |
0.2031 |
0.0000 |
| N2 |
-0.1450 |
-0.5028 |
-0.0000 |
|
-0.1379 |
-0.5047 |
0.0000 |
| N3 |
1.0098 |
0.1450 |
0.0002 |
|
1.0077 |
0.1591 |
0.0001 |
| H4 |
1.0094 |
1.1658 |
-0.0003 |
|
0.9930 |
1.1798 |
-0.0004 |
| H5 |
1.8533 |
-0.4109 |
-0.0005 |
|
1.8589 |
-0.3849 |
-0.0006 |
Atom - Atom Distances (Å)
| |
O1 |
N2 |
N3 |
H4 |
H5 |
| O1 |
|
1.2086 |
2.1256 |
2.3255 |
3.0339 |
| N2 |
1.2086 |
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1.3240 |
2.0289 |
2.0004 |
| N3 |
2.1256 |
1.3240 |
|
1.0208 |
1.0102 |
| H4 |
2.3255 |
2.0289 |
1.0208 |
| 1.7883 |
| H5 |
3.0339 |
2.0004 |
1.0102 |
1.7883 |
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Maximum atom distance is 3.0339Å
between atoms O1 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
N2 |
N3 |
114.057 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
N3 |
H4 |
119.265 |
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N2 |
N3 |
H5 |
117.328 |
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H4 |
N3 |
H5 |
123.407 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.