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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
B3LYP_cp_opt/6-311+G(3df,2pd)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.0648 |
0.5901 |
0.0000 |
|
0.5884 |
-0.0786 |
0.0000 |
| O2 |
0.0383 |
1.5595 |
0.0000 |
|
1.5600 |
0.0017 |
0.0000 |
| N3 |
0.0383 |
-1.3894 |
0.0000 |
|
-1.3881 |
0.0709 |
0.0000 |
| H4 |
-0.8530 |
1.9146 |
0.0000 |
|
1.8941 |
-0.8977 |
0.0000 |
| H5 |
1.0374 |
-1.5608 |
0.0000 |
|
-1.5360 |
1.0738 |
0.0000 |
| H6 |
-0.3473 |
-1.8471 |
0.8176 |
|
-1.8548 |
-0.3039 |
0.8176 |
| H7 |
-0.3473 |
-1.8471 |
-0.8176 |
|
-1.8548 |
-0.3039 |
-0.8176 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| H1 |
|
0.9749 |
1.9822 |
1.5414 |
2.4168 |
2.5862 |
2.5862 |
| O2 |
0.9749 |
| 2.9489 |
0.9595 |
3.2763 |
3.5246 |
3.5246 |
| N3 |
1.9822 |
2.9489 |
| 3.4222 |
1.0137 |
1.0133 |
1.0133 |
| H4 |
1.5414 |
0.9595 |
3.4222 |
| 3.9563 |
3.8826 |
3.8826 |
| H5 |
2.4168 |
3.2763 |
1.0137 |
3.9563 |
| 1.6334 |
1.6334 |
| H6 |
2.5862 |
3.5246 |
1.0133 |
3.8826 |
1.6334 |
| 1.6352 |
| H7 |
2.5862 |
3.5246 |
1.0133 |
3.8826 |
1.6334 |
1.6352 |
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Maximum atom distance is 3.9563Å
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 |
105.650 |
|
H1 |
N3 |
H5 |
102.713 |
|
H1 |
N3 |
H6 |
115.551 |
|
H1 |
N3 |
H7 |
115.551 |
|
O2 |
H1 |
N3 |
170.949 |
|
H5 |
N3 |
H6 |
107.384 |
|
H5 |
N3 |
H7 |
107.384 |
|
H6 |
N3 |
H7 |
107.587 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.