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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/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.1686 |
0.7109 |
0.0000 |
|
0.7145 |
0.0000 |
0.1526 |
| N2 |
-0.0251 |
1.6884 |
0.0000 |
|
1.6874 |
0.0000 |
-0.0630 |
| N3 |
-0.0251 |
-1.6004 |
0.0000 |
|
-1.6006 |
0.0000 |
0.0109 |
| H4 |
0.3218 |
2.1330 |
0.8153 |
|
2.1397 |
0.8153 |
0.2738 |
| H5 |
0.3218 |
2.1330 |
-0.8153 |
|
2.1397 |
-0.8153 |
0.2738 |
| H6 |
-1.0084 |
-1.4559 |
0.0000 |
|
-1.4781 |
0.0000 |
-0.9754 |
| H7 |
0.2735 |
-2.0684 |
-0.8234 |
|
-2.0617 |
-0.8234 |
0.3198 |
| H8 |
0.2735 |
-2.0684 |
0.8234 |
|
-2.0617 |
0.8234 |
0.3198 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| H1 |
|
0.9965 |
2.3194 |
1.6464 |
1.6464 |
2.4658 |
2.9005 |
2.9005 |
| N2 |
0.9965 |
| 3.2888 |
0.9913 |
0.9913 |
3.2944 |
3.8575 |
3.8575 |
| N3 |
2.3194 |
3.2888 |
| 3.8371 |
3.8371 |
0.9939 |
0.9930 |
0.9930 |
| H4 |
1.6464 |
0.9913 |
3.8371 |
| 1.6306 |
3.9133 |
4.5099 |
4.2017 |
| H5 |
1.6464 |
0.9913 |
3.8371 |
1.6306 |
| 3.9133 |
4.2017 |
4.5099 |
| H6 |
2.4658 |
3.2944 |
0.9939 |
3.9133 |
3.9133 |
| 1.6420 |
1.6420 |
| H7 |
2.9005 |
3.8575 |
0.9930 |
4.5099 |
4.2017 |
1.6420 |
| 1.6467 |
| H8 |
2.9005 |
3.8575 |
0.9930 |
4.2017 |
4.5099 |
1.6420 |
1.6467 |
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Maximum atom distance is 4.5099Å
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 |
111.836 |
|
H1 |
N2 |
H5 |
111.836 |
|
H1 |
H3 |
N6 |
86.428 |
|
H1 |
H3 |
H7 |
116.393 |
|
H1 |
H3 |
H8 |
116.393 |
|
N2 |
H1 |
H3 |
164.003 |
|
H4 |
N2 |
H5 |
110.660 |
|
N6 |
H3 |
H7 |
111.468 |
|
N6 |
H3 |
H8 |
111.468 |
|
H7 |
H3 |
H8 |
112.027 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.