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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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Geometry for NH3NH3 (Ammonia Dimer)
1910171554
CISD/6-31G*
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
H1 |
0.6642 |
0.8189 |
0.0000 |
|
-0.0106 |
0.6641 |
0.8189 |
N2 |
0.0000 |
1.5864 |
0.0000 |
|
0.0000 |
0.0000 |
1.5864 |
N3 |
0.0000 |
-1.5864 |
0.0000 |
|
0.0000 |
0.0000 |
-1.5864 |
H4 |
0.2105 |
2.1565 |
0.8121 |
|
0.8086 |
0.2234 |
2.1565 |
H5 |
0.2105 |
2.1565 |
-0.8121 |
|
-0.8153 |
0.1975 |
2.1565 |
H6 |
-0.6642 |
-0.8189 |
0.0000 |
|
0.0106 |
-0.6641 |
-0.8189 |
H7 |
-0.2105 |
-2.1565 |
-0.8121 |
|
-0.8086 |
-0.2234 |
-2.1565 |
H8 |
-0.2105 |
-2.1565 |
0.8121 |
|
0.8153 |
-0.1975 |
-2.1565 |
Atom - Atom Distances (Å)
|
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H1 |
|
1.0150 |
2.4953 |
1.6292 |
1.6292 |
2.1088 |
3.2058 |
3.2058 |
N2 |
1.0150 |
| 3.1728 |
1.0143 |
1.0143 |
2.4953 |
3.8357 |
3.8357 |
N3 |
2.4953 |
3.1728 |
| 3.8357 |
3.8357 |
1.0150 |
1.0143 |
1.0143 |
H4 |
1.6292 |
1.0143 |
3.8357 |
| 1.6241 |
3.2058 |
4.6278 |
4.3334 |
H5 |
1.6292 |
1.0143 |
3.8357 |
1.6241 |
| 3.2058 |
4.3334 |
4.6278 |
H6 |
2.1088 |
2.4953 |
1.0150 |
3.2058 |
3.2058 |
| 1.6292 |
1.6292 |
H7 |
3.2058 |
3.8357 |
1.0143 |
4.6278 |
4.3334 |
1.6292 |
| 1.6241 |
H8 |
3.2058 |
3.8357 |
1.0143 |
4.3334 |
4.6278 |
1.6292 |
1.6241 |
|
Maximum atom distance is 4.6278Å
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 |
106.810 |
|
H1 |
N2 |
H5 |
106.810 |
H1 |
H3 |
N6 |
56.310 |
|
H1 |
H3 |
H7 |
126.655 |
H1 |
H3 |
H8 |
126.655 |
|
N2 |
H1 |
H3 |
123.690 |
H4 |
N2 |
H5 |
106.385 |
|
N6 |
H3 |
H7 |
106.810 |
N6 |
H3 |
H8 |
106.810 |
|
H7 |
H3 |
H8 |
106.385 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.