|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for NH2NO (Nitrosamide)
1A C1
1910171554
InChI=1S/H2N2O/c1-2-3/h(H2,1,3) INChIKey=XKLJHFLUAHKGGU-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.1307 |
0.2259 |
0.0032 |
|
-1.1278 |
-0.2401 |
0.0032 |
| N2 |
-0.1476 |
-0.5164 |
0.0017 |
|
-0.1541 |
0.5145 |
0.0017 |
| N3 |
1.0257 |
0.1483 |
-0.0240 |
|
1.0275 |
-0.1353 |
-0.0241 |
| H4 |
1.0252 |
1.1753 |
0.0497 |
|
1.0399 |
-1.1623 |
0.0497 |
| H5 |
1.8739 |
-0.4056 |
0.0811 |
|
1.8687 |
0.4292 |
0.0809 |
Atom - Atom Distances (Å)
| |
O1 |
N2 |
N3 |
H4 |
H5 |
| O1 |
|
1.2319 |
2.1580 |
2.3561 |
3.0713 |
| N2 |
1.2319 |
|
1.3487 |
2.0590 |
2.0261 |
| N3 |
2.1580 |
1.3487 |
|
1.0296 |
1.0185 |
| H4 |
2.3561 |
2.0590 |
1.0296 |
| 1.7946 |
| H5 |
3.0713 |
2.0261 |
1.0185 |
1.7946 |
|
Maximum atom distance is 3.0713Å
between atoms O1 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
N2 |
N3 |
113.412 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
N3 |
H4 |
119.324 |
|
N2 |
N3 |
H5 |
117.036 |
|
H4 |
N3 |
H5 |
122.373 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.