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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
B3LYP/cc-pVQZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.1687 |
0.6943 |
0.0000 |
|
0.6985 |
0.0000 |
0.1505 |
| N2 |
-0.0266 |
1.6838 |
0.0000 |
|
1.6825 |
0.0000 |
-0.0707 |
| N3 |
-0.0266 |
-1.5950 |
0.0000 |
|
-1.5951 |
0.0000 |
0.0153 |
| H4 |
0.3364 |
2.1295 |
0.8216 |
|
2.1376 |
0.8216 |
0.2804 |
| H5 |
0.3364 |
2.1295 |
-0.8216 |
|
2.1376 |
-0.8216 |
0.2804 |
| H6 |
-1.0198 |
-1.4422 |
0.0000 |
|
-1.4685 |
0.0000 |
-0.9817 |
| H7 |
0.2751 |
-2.0665 |
-0.8338 |
|
-2.0585 |
-0.8338 |
0.3292 |
| H8 |
0.2751 |
-2.0665 |
0.8338 |
|
-2.0585 |
0.8338 |
0.3292 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| H1 |
|
1.0086 |
2.2976 |
1.6623 |
1.6623 |
2.4448 |
2.8858 |
2.8858 |
| N2 |
1.0086 |
| 3.2788 |
1.0027 |
1.0027 |
3.2800 |
3.8536 |
3.8536 |
| N3 |
2.2976 |
3.2788 |
| 3.8313 |
3.8313 |
1.0050 |
1.0042 |
1.0042 |
| H4 |
1.6623 |
1.0027 |
3.8313 |
| 1.6432 |
3.9079 |
4.5111 |
4.1964 |
| H5 |
1.6623 |
1.0027 |
3.8313 |
1.6432 |
| 3.9079 |
4.1964 |
4.5111 |
| H6 |
2.4448 |
3.2800 |
1.0050 |
3.9079 |
3.9079 |
| 1.6618 |
1.6618 |
| H7 |
2.8858 |
3.8536 |
1.0042 |
4.5111 |
4.1964 |
1.6618 |
| 1.6676 |
| H8 |
2.8858 |
3.8536 |
1.0042 |
4.1964 |
4.5111 |
1.6618 |
1.6676 |
|
Maximum atom distance is 4.5111Å
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 |
111.471 |
|
H1 |
N2 |
H5 |
111.471 |
|
H1 |
H3 |
N6 |
86.132 |
|
H1 |
H3 |
H7 |
116.248 |
|
H1 |
H3 |
H8 |
116.248 |
|
N2 |
H1 |
H3 |
163.958 |
|
H4 |
N2 |
H5 |
110.046 |
|
N6 |
H3 |
H7 |
111.608 |
|
N6 |
H3 |
H8 |
111.608 |
|
H7 |
H3 |
H8 |
112.255 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.