|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for H2ONH3 (Water Ammonia Dimer)
1A' C1
1910171554
InChI=1S/H5NO/c1-3-2/h2H,1H3 INChIKey=SPYQWCOYCDNQJZ-UHFFFAOYSA-N
HF_cp/3-21G
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
-0.0322 |
0.5557 |
0.0000 |
| O2 |
-0.0395 |
1.5344 |
0.0000 |
| N3 |
-0.0395 |
-1.3779 |
0.0000 |
| H4 |
0.8783 |
1.8364 |
0.0000 |
| H5 |
0.8652 |
-1.8155 |
0.0000 |
| H6 |
-0.5593 |
-1.6032 |
0.8304 |
| H7 |
-0.5593 |
-1.6032 |
-0.8304 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| H1 |
|
0.9787 |
1.9336 |
1.5713 |
2.5354 |
2.3724 |
2.3724 |
| O2 |
0.9787 |
| 2.9122 |
0.9662 |
3.4699 |
3.2869 |
3.2869 |
| N3 |
1.9336 |
2.9122 |
| 3.3427 |
1.0051 |
1.0052 |
1.0052 |
| H4 |
1.5713 |
0.9662 |
3.3427 |
| 3.6520 |
3.8193 |
3.8193 |
| H5 |
2.5354 |
3.4699 |
1.0051 |
3.6520 |
| 1.6625 |
1.6625 |
| H6 |
2.3724 |
3.2869 |
1.0052 |
3.8193 |
1.6625 |
| 1.6607 |
| H7 |
2.3724 |
3.2869 |
1.0052 |
3.8193 |
1.6625 |
1.6607 |
|
Maximum atom distance is 3.8193Å
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 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.