|
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 NH2NO2 (nitramide)
1910171554
TPSSh/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.1432 |
-1.4127 |
0.0000 |
|
0.0007 |
0.1432 |
-1.4127 |
| N2 |
-0.0009 |
0.1819 |
0.0000 |
|
-0.0000 |
-0.0009 |
0.1819 |
| O3 |
-0.0009 |
0.7445 |
1.1821 |
|
1.1821 |
-0.0068 |
0.7445 |
| O4 |
-0.0009 |
0.7445 |
-1.1821 |
|
-1.1821 |
0.0050 |
0.7445 |
| H5 |
-0.4913 |
-1.6480 |
-0.8370 |
|
-0.8395 |
-0.4871 |
-1.6480 |
| H6 |
-0.4913 |
-1.6480 |
0.8370 |
|
0.8346 |
-0.4954 |
-1.6480 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
O3 |
O4 |
H5 |
H6 |
| N1 |
| 1.6011 |
2.4640 |
2.4640 |
1.0764 |
1.0764 |
| N2 |
1.6011 |
|
1.3092 |
1.3092 |
2.0712 |
2.0712 |
| O3 |
2.4640 |
1.3092 |
| 2.3643 |
3.1688 |
2.4665 |
| O4 |
2.4640 |
1.3092 |
2.3643 |
| 2.4665 |
3.1688 |
| H5 |
1.0764 |
2.0712 |
3.1688 |
2.4665 |
| 1.6741 |
| H6 |
1.0764 |
2.0712 |
2.4665 |
3.1688 |
1.6741 |
|
Maximum atom distance is 3.1688Å
between atoms O3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
O3 |
115.337 |
|
N1 |
N2 |
O4 |
115.337 |
|
O3 |
N2 |
O4 |
129.104 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
N1 |
H5 |
99.480 |
|
N2 |
N1 |
H6 |
99.480 |
|
H5 |
N1 |
H6 |
102.089 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.