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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
MP2/6-311+G(3df,2pd)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.0623 |
0.5868 |
0.0000 |
|
0.5851 |
-0.0764 |
0.0000 |
| O2 |
0.0382 |
1.5532 |
0.0000 |
|
1.5537 |
0.0008 |
0.0000 |
| N3 |
0.0382 |
-1.3797 |
0.0000 |
|
-1.3784 |
0.0713 |
0.0000 |
| H4 |
-0.8578 |
1.8908 |
0.0000 |
|
1.8696 |
-0.9030 |
0.0000 |
| H5 |
1.0353 |
-1.5567 |
0.0000 |
|
-1.5314 |
1.0724 |
0.0000 |
| H6 |
-0.3438 |
-1.8442 |
0.8139 |
|
-1.8520 |
-0.2994 |
0.8139 |
| H7 |
-0.3438 |
-1.8442 |
-0.8139 |
|
-1.8520 |
-0.2994 |
-0.8139 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| H1 |
|
0.9717 |
1.9690 |
1.5275 |
2.4081 |
2.5790 |
2.5790 |
| O2 |
0.9717 |
| 2.9329 |
0.9575 |
3.2659 |
3.5144 |
3.5144 |
| N3 |
1.9690 |
2.9329 |
| 3.3910 |
1.0127 |
1.0120 |
1.0120 |
| H4 |
1.5275 |
0.9575 |
3.3910 |
| 3.9331 |
3.8571 |
3.8571 |
| H5 |
2.4081 |
3.2659 |
1.0127 |
3.9331 |
| 1.6270 |
1.6270 |
| H6 |
2.5790 |
3.5144 |
1.0120 |
3.8571 |
1.6270 |
| 1.6278 |
| H7 |
2.5790 |
3.5144 |
1.0120 |
3.8571 |
1.6270 |
1.6278 |
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Maximum atom distance is 3.9331Å
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 |
104.711 |
|
H1 |
N3 |
H5 |
102.990 |
|
H1 |
N3 |
H6 |
116.049 |
|
H1 |
N3 |
H7 |
116.049 |
|
O2 |
H1 |
N3 |
171.142 |
|
H5 |
N3 |
H6 |
106.943 |
|
H5 |
N3 |
H7 |
106.943 |
|
H6 |
N3 |
H7 |
107.079 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.