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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 H2ONH3 (Water Ammonia Dimer)
1A' C1
1910171554
InChI=1S/H5NO/c1-3-2/h2H,1H3 INChIKey=SPYQWCOYCDNQJZ-UHFFFAOYSA-N
B3LYPultrafine_cp_opt/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.0641 |
0.5845 |
0.0000 |
|
0.5828 |
-0.0783 |
0.0000 |
| O2 |
0.0389 |
1.5556 |
0.0000 |
|
1.5561 |
0.0011 |
0.0000 |
| N3 |
0.0389 |
-1.3849 |
0.0000 |
|
-1.3836 |
0.0725 |
0.0000 |
| H4 |
-0.8534 |
1.9112 |
0.0000 |
|
1.8899 |
-0.8995 |
0.0000 |
| H5 |
1.0361 |
-1.5667 |
0.0000 |
|
-1.5411 |
1.0738 |
0.0000 |
| H6 |
-0.3509 |
-1.8397 |
0.8172 |
|
-1.8477 |
-0.3062 |
0.8172 |
| H7 |
-0.3509 |
-1.8397 |
-0.8172 |
|
-1.8477 |
-0.3062 |
-0.8172 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| H1 |
|
0.9765 |
1.9722 |
1.5437 |
2.4162 |
2.5743 |
2.5743 |
| O2 |
0.9765 |
| 2.9406 |
0.9605 |
3.2777 |
3.5140 |
3.5140 |
| N3 |
1.9722 |
2.9406 |
| 3.4148 |
1.0136 |
1.0132 |
1.0132 |
| H4 |
1.5437 |
0.9605 |
3.4148 |
| 3.9580 |
3.8717 |
3.8717 |
| H5 |
2.4162 |
3.2777 |
1.0136 |
3.9580 |
| 1.6328 |
1.6328 |
| H6 |
2.5743 |
3.5140 |
1.0132 |
3.8717 |
1.6328 |
| 1.6345 |
| H7 |
2.5743 |
3.5140 |
1.0132 |
3.8717 |
1.6328 |
1.6345 |
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Maximum atom distance is 3.9580Å
between atoms H4 and H5.
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 |
O2 |
H4 |
105.672 |
|
H1 |
N3 |
H5 |
103.323 |
|
H1 |
N3 |
H6 |
115.349 |
|
H1 |
N3 |
H7 |
115.349 |
|
O2 |
H1 |
N3 |
170.951 |
|
H5 |
N3 |
H6 |
107.335 |
|
H5 |
N3 |
H7 |
107.335 |
|
H6 |
N3 |
H7 |
107.527 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.