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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
CCSD(T)/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.0130 |
0.6130 |
0.0000 |
|
0.6132 |
-0.0016 |
0.0000 |
| O2 |
-0.0364 |
1.5918 |
0.0000 |
|
1.5905 |
-0.0743 |
0.0000 |
| N3 |
-0.0364 |
-1.4071 |
0.0000 |
|
-1.4075 |
-0.0028 |
0.0000 |
| H4 |
0.8928 |
1.8703 |
0.0000 |
|
1.8910 |
0.8480 |
0.0000 |
| H5 |
0.8025 |
-1.9901 |
0.0000 |
|
-1.9704 |
0.8497 |
0.0000 |
| H6 |
-0.5815 |
-1.6889 |
0.8167 |
|
-1.7023 |
-0.5411 |
0.8167 |
| H7 |
-0.5815 |
-1.6889 |
-0.8167 |
|
-1.7023 |
-0.5411 |
-0.8167 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| H1 |
|
0.9800 |
2.0207 |
1.5345 |
2.7202 |
2.5139 |
2.5139 |
| O2 |
0.9800 |
| 2.9988 |
0.9700 |
3.6788 |
3.4245 |
3.4245 |
| N3 |
2.0207 |
2.9988 |
| 3.4065 |
1.0216 |
1.0215 |
1.0215 |
| H4 |
1.5345 |
0.9700 |
3.4065 |
| 3.8614 |
3.9381 |
3.9381 |
| H5 |
2.7202 |
3.6788 |
1.0216 |
3.8614 |
| 1.6349 |
1.6349 |
| H6 |
2.5139 |
3.4245 |
1.0215 |
3.9381 |
1.6349 |
| 1.6333 |
| H7 |
2.5139 |
3.4245 |
1.0215 |
3.9381 |
1.6349 |
1.6333 |
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Maximum atom distance is 3.9381Å
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 |
103.798 |
|
H1 |
N3 |
H5 |
123.398 |
|
H1 |
N3 |
H6 |
106.791 |
|
H1 |
N3 |
H7 |
106.791 |
|
O2 |
H1 |
N3 |
175.712 |
|
H5 |
N3 |
H6 |
106.304 |
|
H5 |
N3 |
H7 |
106.304 |
|
H6 |
N3 |
H7 |
106.154 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.