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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/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.0766 |
0.5791 |
0.0000 |
|
0.5807 |
-0.0632 |
0.0000 |
| O2 |
0.0381 |
1.5474 |
0.0000 |
|
1.5461 |
0.0737 |
0.0000 |
| N3 |
0.0381 |
-1.3751 |
0.0000 |
|
-1.3756 |
0.0064 |
0.0000 |
| H4 |
-0.8554 |
1.8993 |
0.0000 |
|
1.9185 |
-0.8114 |
0.0000 |
| H5 |
1.0371 |
-1.5420 |
0.0000 |
|
-1.5655 |
1.0013 |
0.0000 |
| H6 |
-0.3381 |
-1.8450 |
0.8141 |
|
-1.8367 |
-0.3805 |
0.8141 |
| H7 |
-0.3381 |
-1.8450 |
-0.8141 |
|
-1.8367 |
-0.3805 |
-0.8141 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| H1 |
|
0.9750 |
1.9575 |
1.5328 |
2.3957 |
2.5705 |
2.5705 |
| O2 |
0.9750 |
| 2.9224 |
0.9603 |
3.2469 |
3.5089 |
3.5089 |
| N3 |
1.9575 |
2.9224 |
| 3.3940 |
1.0129 |
1.0124 |
1.0124 |
| H4 |
1.5328 |
0.9603 |
3.3940 |
| 3.9273 |
3.8665 |
3.8665 |
| H5 |
2.3957 |
3.2469 |
1.0129 |
3.9273 |
| 1.6265 |
1.6265 |
| H6 |
2.5705 |
3.5089 |
1.0124 |
3.8665 |
1.6265 |
| 1.6281 |
| H7 |
2.5705 |
3.5089 |
1.0124 |
3.8665 |
1.6265 |
1.6281 |
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Maximum atom distance is 3.9273Å
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 |
104.745 |
|
H1 |
N3 |
H5 |
102.842 |
|
H1 |
N3 |
H6 |
116.206 |
|
H1 |
N3 |
H7 |
116.206 |
|
O2 |
H1 |
N3 |
169.890 |
|
H5 |
N3 |
H6 |
106.855 |
|
H5 |
N3 |
H7 |
106.855 |
|
H6 |
N3 |
H7 |
107.042 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.