|
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 NH3NH3 (Ammonia Dimer)
1910171554
HF/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.1663 |
0.6813 |
0.0000 |
|
0.6844 |
0.0000 |
0.1531 |
| N2 |
-0.0230 |
1.6651 |
0.0000 |
|
1.6643 |
0.0000 |
-0.0553 |
| N3 |
-0.0230 |
-1.5869 |
0.0000 |
|
-1.5870 |
0.0000 |
0.0078 |
| H4 |
0.2882 |
2.1282 |
0.8281 |
|
2.1334 |
0.8281 |
0.2469 |
| H5 |
0.2882 |
2.1282 |
-0.8281 |
|
2.1334 |
-0.8281 |
0.2469 |
| H6 |
-1.0080 |
-1.4128 |
0.0000 |
|
-1.4321 |
0.0000 |
-0.9804 |
| H7 |
0.2937 |
-2.0361 |
-0.8355 |
|
-2.0300 |
-0.8355 |
0.3332 |
| H8 |
0.2937 |
-2.0361 |
0.8355 |
|
-2.0300 |
0.8355 |
0.3332 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0018 |
2.2761 |
1.6715 |
1.6715 |
2.4009 |
2.8458 |
2.8458 |
| N2 |
1.0018 |
| 3.2520 |
0.9985 |
0.9985 |
3.2317 |
3.8075 |
3.8075 |
| N3 |
2.2761 |
3.2520 |
| 3.8189 |
3.8189 |
1.0003 |
1.0001 |
1.0001 |
| H4 |
1.6715 |
0.9985 |
3.8189 |
| 1.6561 |
3.8606 |
4.4842 |
4.1643 |
| H5 |
1.6715 |
0.9985 |
3.8189 |
1.6561 |
| 3.8606 |
4.1643 |
4.4842 |
| H6 |
2.4009 |
3.2317 |
1.0003 |
3.8606 |
3.8606 |
| 1.6677 |
1.6677 |
| H7 |
2.8458 |
3.8075 |
1.0001 |
4.4842 |
4.1643 |
1.6677 |
| 1.6709 |
| H8 |
2.8458 |
3.8075 |
1.0001 |
4.1643 |
4.4842 |
1.6677 |
1.6709 |
|
Maximum atom distance is 4.4842Å
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 |
113.361 |
|
H1 |
N2 |
H5 |
113.361 |
|
H1 |
H3 |
N6 |
84.747 |
|
H1 |
H3 |
H7 |
114.913 |
|
H1 |
H3 |
H8 |
114.913 |
|
N2 |
H1 |
H3 |
164.335 |
|
H4 |
N2 |
H5 |
112.057 |
|
N6 |
H3 |
H7 |
112.960 |
|
N6 |
H3 |
H8 |
112.960 |
|
H7 |
H3 |
H8 |
113.321 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.