|
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_opt/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.0190 |
0.6682 |
0.0000 |
|
0.6676 |
0.0343 |
0.0000 |
| O2 |
-0.0363 |
1.6217 |
0.0000 |
|
1.6221 |
0.0010 |
0.0000 |
| N3 |
-0.0363 |
-1.4481 |
0.0000 |
|
-1.4469 |
-0.0695 |
0.0000 |
| H4 |
0.8604 |
1.9249 |
0.0000 |
|
1.9047 |
0.9043 |
0.0000 |
| H5 |
0.8013 |
-1.9995 |
0.0000 |
|
-2.0174 |
0.7552 |
0.0000 |
| H6 |
-0.5684 |
-1.7153 |
0.8071 |
|
-1.7018 |
-0.6077 |
0.8071 |
| H7 |
-0.5684 |
-1.7153 |
-0.8071 |
|
-1.7018 |
-0.6077 |
-0.8071 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| H1 |
|
0.9551 |
2.1170 |
1.5124 |
2.7801 |
2.5841 |
2.5841 |
| O2 |
0.9551 |
| 3.0698 |
0.9465 |
3.7169 |
3.4743 |
3.4743 |
| N3 |
2.1170 |
3.0698 |
| 3.4902 |
1.0028 |
1.0030 |
1.0030 |
| H4 |
1.5124 |
0.9465 |
3.4902 |
| 3.9249 |
3.9930 |
3.9930 |
| H5 |
2.7801 |
3.7169 |
1.0028 |
3.9249 |
| 1.6150 |
1.6150 |
| H6 |
2.5841 |
3.4743 |
1.0030 |
3.9930 |
1.6150 |
| 1.6141 |
| H7 |
2.5841 |
3.4743 |
1.0030 |
3.9930 |
1.6150 |
1.6141 |
|
Maximum atom distance is 3.9930Å
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 |
105.368 |
|
H1 |
N3 |
H5 |
121.866 |
|
H1 |
N3 |
H6 |
106.271 |
|
H1 |
N3 |
H7 |
106.271 |
|
O2 |
H1 |
N3 |
175.191 |
|
H5 |
N3 |
H6 |
107.257 |
|
H5 |
N3 |
H7 |
107.257 |
|
H6 |
N3 |
H7 |
107.156 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.