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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/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.1019 |
0.6269 |
0.0000 |
|
0.6244 |
0.1160 |
0.0000 |
| O2 |
-0.0347 |
1.5910 |
0.0000 |
|
1.5914 |
0.0011 |
0.0000 |
| N3 |
-0.0347 |
-1.4292 |
0.0000 |
|
-1.4281 |
-0.0669 |
0.0000 |
| H4 |
0.8449 |
1.9809 |
0.0000 |
|
1.9614 |
0.8893 |
0.0000 |
| H5 |
0.7620 |
-2.0537 |
0.0000 |
|
-2.0704 |
0.7156 |
0.0000 |
| H6 |
-0.5941 |
-1.6389 |
0.8179 |
|
-1.6251 |
-0.6308 |
0.8179 |
| H7 |
-0.5941 |
-1.6389 |
-0.8179 |
|
-1.6251 |
-0.6308 |
-0.8179 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| H1 |
|
0.9738 |
2.0606 |
1.5445 |
2.7607 |
2.5074 |
2.5074 |
| O2 |
0.9738 |
| 3.0203 |
0.9622 |
3.7308 |
3.3785 |
3.3785 |
| N3 |
2.0606 |
3.0203 |
| 3.5218 |
1.0123 |
1.0128 |
1.0128 |
| H4 |
1.5445 |
0.9622 |
3.5218 |
| 4.0355 |
3.9803 |
3.9803 |
| H5 |
2.7607 |
3.7308 |
1.0123 |
4.0355 |
| 1.6370 |
1.6370 |
| H6 |
2.5074 |
3.3785 |
1.0128 |
3.9803 |
1.6370 |
| 1.6357 |
| H7 |
2.5074 |
3.3785 |
1.0128 |
3.9803 |
1.6370 |
1.6357 |
|
Maximum atom distance is 4.0355Å
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 |
105.841 |
|
H1 |
N3 |
H5 |
124.288 |
|
H1 |
N3 |
H6 |
104.075 |
|
H1 |
N3 |
H7 |
104.075 |
|
O2 |
H1 |
N3 |
168.135 |
|
H5 |
N3 |
H6 |
107.876 |
|
H5 |
N3 |
H7 |
107.876 |
|
H6 |
N3 |
H7 |
107.713 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.