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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/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.0885 |
0.5779 |
0.0000 |
|
0.5757 |
-0.1021 |
0.0000 |
| O2 |
0.0361 |
1.5500 |
0.0000 |
|
1.5504 |
-0.0005 |
0.0000 |
| N3 |
0.0361 |
-1.3867 |
0.0000 |
|
-1.3855 |
0.0687 |
0.0000 |
| H4 |
-0.8471 |
1.9359 |
0.0000 |
|
1.9154 |
-0.8925 |
0.0000 |
| H5 |
1.0477 |
-1.4884 |
0.0000 |
|
-1.4633 |
1.0825 |
0.0000 |
| H6 |
-0.3265 |
-1.8591 |
0.8234 |
|
-1.8663 |
-0.2825 |
0.8234 |
| H7 |
-0.3265 |
-1.8591 |
-0.8234 |
|
-1.8663 |
-0.2825 |
-0.8234 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| H1 |
|
0.9800 |
1.9686 |
1.5555 |
2.3581 |
2.5834 |
2.5834 |
| O2 |
0.9800 |
| 2.9367 |
0.9638 |
3.2024 |
3.5258 |
3.5258 |
| N3 |
1.9686 |
2.9367 |
| 3.4380 |
1.0167 |
1.0162 |
1.0162 |
| H4 |
1.5555 |
0.9638 |
3.4380 |
| 3.9136 |
3.9181 |
3.9181 |
| H5 |
2.3581 |
3.2024 |
1.0167 |
3.9136 |
| 1.6443 |
1.6443 |
| H6 |
2.5834 |
3.5258 |
1.0162 |
3.9181 |
1.6443 |
| 1.6468 |
| H7 |
2.5834 |
3.5258 |
1.0162 |
3.9181 |
1.6443 |
1.6468 |
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Maximum atom distance is 3.9181Å
between atoms H4 and H6.
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 |
106.300 |
|
H1 |
N3 |
H5 |
99.366 |
|
H1 |
N3 |
H6 |
116.192 |
|
H1 |
N3 |
H7 |
116.192 |
|
O2 |
H1 |
N3 |
169.071 |
|
H5 |
N3 |
H6 |
107.967 |
|
H5 |
N3 |
H7 |
107.967 |
|
H6 |
N3 |
H7 |
108.254 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.