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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
MP2_cp_opt/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.0445 |
0.6254 |
0.0000 |
|
0.6242 |
0.0594 |
0.0000 |
| O2 |
-0.0366 |
1.6016 |
0.0000 |
|
1.6020 |
0.0015 |
0.0000 |
| N3 |
-0.0366 |
-1.4223 |
0.0000 |
|
-1.4210 |
-0.0705 |
0.0000 |
| H4 |
0.8797 |
1.9122 |
0.0000 |
|
1.8907 |
0.9249 |
0.0000 |
| H5 |
0.7925 |
-2.0119 |
0.0000 |
|
-2.0302 |
0.7444 |
0.0000 |
| H6 |
-0.5835 |
-1.6913 |
0.8150 |
|
-1.6770 |
-0.6236 |
0.8150 |
| H7 |
-0.5835 |
-1.6913 |
-0.8150 |
|
-1.6770 |
-0.6236 |
-0.8150 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| H1 |
|
0.9796 |
2.0493 |
1.5340 |
2.7413 |
2.5349 |
2.5349 |
| O2 |
0.9796 |
| 3.0239 |
0.9675 |
3.7074 |
3.4361 |
3.4361 |
| N3 |
2.0493 |
3.0239 |
| 3.4580 |
1.0174 |
1.0177 |
1.0177 |
| H4 |
1.5340 |
0.9675 |
3.4580 |
| 3.9250 |
3.9737 |
3.9737 |
| H5 |
2.7413 |
3.7074 |
1.0174 |
3.9250 |
| 1.6311 |
1.6311 |
| H6 |
2.5349 |
3.4361 |
1.0177 |
3.9737 |
1.6311 |
| 1.6299 |
| H7 |
2.5349 |
3.4361 |
1.0177 |
3.9737 |
1.6311 |
1.6299 |
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Maximum atom distance is 3.9737Å
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 |
103.971 |
|
H1 |
N3 |
H5 |
123.147 |
|
H1 |
N3 |
H6 |
106.587 |
|
H1 |
N3 |
H7 |
106.587 |
|
O2 |
H1 |
N3 |
172.980 |
|
H5 |
N3 |
H6 |
106.542 |
|
H5 |
N3 |
H7 |
106.542 |
|
H6 |
N3 |
H7 |
106.417 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.