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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
HF_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 |
0.0510 |
0.6838 |
0.0000 |
|
0.6826 |
0.0659 |
0.0000 |
| O2 |
-0.0346 |
1.6304 |
0.0000 |
|
1.6308 |
0.0011 |
0.0000 |
| N3 |
-0.0346 |
-1.4699 |
0.0000 |
|
-1.4688 |
-0.0669 |
0.0000 |
| H4 |
0.8367 |
1.9887 |
0.0000 |
|
1.9699 |
0.8801 |
0.0000 |
| H5 |
0.7856 |
-2.0429 |
0.0000 |
|
-2.0597 |
0.7406 |
0.0000 |
| H6 |
-0.5767 |
-1.6918 |
0.8117 |
|
-1.6787 |
-0.6137 |
0.8117 |
| H7 |
-0.5767 |
-1.6918 |
-0.8117 |
|
-1.6787 |
-0.6137 |
-0.8117 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| H1 |
|
0.9505 |
2.1555 |
1.5232 |
2.8240 |
2.5877 |
2.5877 |
| O2 |
0.9505 |
| 3.1004 |
0.9421 |
3.7638 |
3.4626 |
3.4626 |
| N3 |
2.1555 |
3.1004 |
| 3.5667 |
1.0005 |
1.0010 |
1.0010 |
| H4 |
1.5232 |
0.9421 |
3.5667 |
| 4.0320 |
4.0252 |
4.0252 |
| H5 |
2.8240 |
3.7638 |
1.0005 |
4.0320 |
| 1.6242 |
1.6242 |
| H6 |
2.5877 |
3.4626 |
1.0010 |
4.0252 |
1.6242 |
| 1.6234 |
| H7 |
2.5877 |
3.4626 |
1.0010 |
4.0252 |
1.6242 |
1.6234 |
|
Maximum atom distance is 4.0320Å
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 |
107.184 |
|
H1 |
N3 |
H5 |
122.662 |
|
H1 |
N3 |
H6 |
104.060 |
|
H1 |
N3 |
H7 |
104.060 |
|
O2 |
H1 |
N3 |
172.555 |
|
H5 |
N3 |
H6 |
108.485 |
|
H5 |
N3 |
H7 |
108.485 |
|
H6 |
N3 |
H7 |
108.371 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.