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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
HF_cp_opt/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-2.2027 |
-0.8048 |
0.0776 |
|
0.1465 |
-2.1992 |
-0.8048 |
| N2 |
-1.6254 |
0.0000 |
-0.0792 |
|
-0.0283 |
-1.6271 |
0.0000 |
| N3 |
1.6254 |
-0.0000 |
0.0792 |
|
0.0283 |
1.6271 |
-0.0000 |
| H4 |
-2.2027 |
0.8048 |
0.0776 |
|
0.1465 |
-2.1992 |
0.8048 |
| H5 |
-0.9033 |
0.0000 |
0.6191 |
|
0.6471 |
-0.8835 |
0.0000 |
| H6 |
2.2026 |
0.8049 |
-0.0778 |
|
-0.1467 |
2.1991 |
0.8049 |
| H7 |
2.2028 |
-0.8047 |
-0.0777 |
|
-0.1466 |
2.1993 |
-0.8047 |
| H8 |
0.9031 |
-0.0001 |
-0.6189 |
|
-0.6468 |
0.8833 |
-0.0001 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0028 |
3.9118 |
1.6096 |
1.6216 |
4.6927 |
4.4082 |
3.2830 |
| N2 |
1.0028 |
| 3.2546 |
1.0028 |
1.0045 |
3.9117 |
3.9118 |
2.5854 |
| N3 |
3.9118 |
3.2546 |
| 3.9118 |
2.5857 |
1.0028 |
1.0028 |
1.0045 |
| H4 |
1.6096 |
1.0028 |
3.9118 |
| 1.6216 |
4.4081 |
4.6929 |
3.2831 |
| H5 |
1.6216 |
1.0045 |
2.5857 |
1.6216 |
| 3.2833 |
3.2834 |
2.1899 |
| H6 |
4.6927 |
3.9117 |
1.0028 |
4.4081 |
3.2833 |
| 1.6096 |
1.6216 |
| H7 |
4.4082 |
3.9118 |
1.0028 |
4.6929 |
3.2834 |
1.6096 |
| 1.6216 |
| H8 |
3.2830 |
2.5854 |
1.0045 |
3.2831 |
2.1899 |
1.6216 |
1.6216 |
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Maximum atom distance is 4.6929Å
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 |
106.749 |
|
H1 |
N2 |
H5 |
107.768 |
|
H1 |
H3 |
N6 |
136.748 |
|
H1 |
H3 |
H7 |
113.470 |
|
H1 |
H3 |
H8 |
45.250 |
|
N2 |
H1 |
H3 |
43.244 |
|
H4 |
N2 |
H5 |
107.769 |
|
N6 |
H3 |
H7 |
106.749 |
|
N6 |
H3 |
H8 |
107.767 |
|
H7 |
H3 |
H8 |
107.769 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.