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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
B3LYPultrafine_cp_opt/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.1026 |
0.6741 |
0.0000 |
|
-0.0026 |
0.1025 |
0.6741 |
| N2 |
-0.0354 |
1.6903 |
0.0000 |
|
0.0009 |
-0.0353 |
1.6903 |
| N3 |
-0.0354 |
-1.5496 |
0.0000 |
|
0.0009 |
-0.0353 |
-1.5496 |
| H4 |
0.4766 |
2.0406 |
0.8099 |
|
0.7978 |
0.4966 |
2.0406 |
| H5 |
0.4766 |
2.0406 |
-0.8099 |
|
-0.8215 |
0.4563 |
2.0406 |
| H6 |
-1.0549 |
-1.5523 |
0.0000 |
|
0.0263 |
-1.0546 |
-1.5523 |
| H7 |
0.2470 |
-2.0940 |
-0.8142 |
|
-0.8201 |
0.2267 |
-2.0940 |
| H8 |
0.2470 |
-2.0940 |
0.8142 |
|
0.8078 |
0.2672 |
-2.0940 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0255 |
2.2280 |
1.6319 |
1.6319 |
2.5093 |
2.8890 |
2.8890 |
| N2 |
1.0255 |
| 3.2400 |
1.0201 |
1.0201 |
3.3991 |
3.8812 |
3.8812 |
| N3 |
2.2280 |
3.2400 |
| 3.7159 |
3.7159 |
1.0195 |
1.0193 |
1.0193 |
| H4 |
1.6319 |
1.0201 |
3.7159 |
| 1.6198 |
3.9888 |
4.4481 |
4.1410 |
| H5 |
1.6319 |
1.0201 |
3.7159 |
1.6198 |
| 3.9888 |
4.1410 |
4.4481 |
| H6 |
2.5093 |
3.3991 |
1.0195 |
3.9888 |
3.9888 |
| 1.6283 |
1.6283 |
| H7 |
2.8890 |
3.8812 |
1.0193 |
4.4481 |
4.1410 |
1.6283 |
| 1.6283 |
| H8 |
2.8890 |
3.8812 |
1.0193 |
4.1410 |
4.4481 |
1.6283 |
1.6283 |
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Maximum atom distance is 4.4481Å
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 |
105.829 |
|
H1 |
N2 |
H5 |
105.829 |
|
H1 |
H3 |
N6 |
93.699 |
|
H1 |
H3 |
H7 |
121.058 |
|
H1 |
H3 |
H8 |
121.058 |
|
N2 |
H1 |
H3 |
168.723 |
|
H4 |
N2 |
H5 |
105.102 |
|
N6 |
H3 |
H7 |
106.000 |
|
N6 |
H3 |
H8 |
106.000 |
|
H7 |
H3 |
H8 |
106.022 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.