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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 NH3NH3 (Ammonia Dimer)
1910171554
PBEPBEultrafine/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.6729 |
0.7412 |
0.0000 |
|
-0.0195 |
0.6726 |
0.7412 |
| N2 |
0.0000 |
1.5210 |
0.0000 |
|
0.0000 |
0.0000 |
1.5210 |
| N3 |
0.0000 |
-1.5210 |
0.0000 |
|
0.0000 |
0.0000 |
-1.5210 |
| H4 |
0.2389 |
2.0963 |
0.8167 |
|
0.8095 |
0.2625 |
2.0963 |
| H5 |
0.2389 |
2.0963 |
-0.8167 |
|
-0.8233 |
0.2152 |
2.0963 |
| H6 |
-0.6729 |
-0.7412 |
0.0000 |
|
0.0195 |
-0.6726 |
-0.7412 |
| H7 |
-0.2389 |
-2.0963 |
-0.8167 |
|
-0.8095 |
-0.2625 |
-2.0963 |
| H8 |
-0.2389 |
-2.0963 |
0.8167 |
|
0.8233 |
-0.2152 |
-2.0963 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0300 |
2.3601 |
1.6406 |
1.6406 |
2.0022 |
3.0903 |
3.0903 |
| N2 |
1.0300 |
| 3.0420 |
1.0272 |
1.0272 |
2.3601 |
3.7160 |
3.7160 |
| N3 |
2.3601 |
3.0420 |
| 3.7160 |
3.7160 |
1.0300 |
1.0272 |
1.0272 |
| H4 |
1.6406 |
1.0272 |
3.7160 |
| 1.6335 |
3.0903 |
4.5248 |
4.2197 |
| H5 |
1.6406 |
1.0272 |
3.7160 |
1.6335 |
| 3.0903 |
4.2197 |
4.5248 |
| H6 |
2.0022 |
2.3601 |
1.0300 |
3.0903 |
3.0903 |
| 1.6406 |
1.6406 |
| H7 |
3.0903 |
3.7160 |
1.0272 |
4.5248 |
4.2197 |
1.6406 |
| 1.6335 |
| H8 |
3.0903 |
3.7160 |
1.0272 |
4.2197 |
4.5248 |
1.6406 |
1.6335 |
|
Maximum atom distance is 4.5248Å
between atoms H4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
H4 |
105.786 |
|
H1 |
N2 |
H5 |
105.786 |
|
H1 |
H3 |
N6 |
57.358 |
|
H1 |
H3 |
H7 |
127.095 |
|
H1 |
H3 |
H8 |
127.095 |
|
N2 |
H1 |
H3 |
122.642 |
|
H4 |
N2 |
H5 |
105.333 |
|
N6 |
H3 |
H7 |
105.786 |
|
N6 |
H3 |
H8 |
105.786 |
|
H7 |
H3 |
H8 |
105.333 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.