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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 NH3 (Ammonia)
1A1 C3V
1910171554
InChI=1S/H3N/h1H3 INChIKey=QGZKDVFQNNGYKY-UHFFFAOYSA-N
HSEh1PBE/6-31+G**
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.0000 |
0.1081 |
|
0.0000 |
0.0000 |
0.1081 |
H2 |
0.0000 |
0.9468 |
-0.2522 |
|
0.0000 |
0.9468 |
-0.2522 |
H3 |
0.8200 |
-0.4734 |
-0.2522 |
|
0.8200 |
-0.4734 |
-0.2522 |
H4 |
-0.8200 |
-0.4734 |
-0.2522 |
|
-0.8200 |
-0.4734 |
-0.2522 |
Atom - Atom Distances (Å)
|
N1 |
H2 |
H3 |
H4 |
N1 |
|
1.0131 |
1.0131 |
1.0131 |
H2 |
1.0131 |
| 1.6400 |
1.6400 |
H3 |
1.0131 |
1.6400 |
| 1.6400 |
H4 |
1.0131 |
1.6400 |
1.6400 |
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Maximum atom distance is 1.6400Å
between atoms H3 and H4.
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 |
H2 |
N1 |
H3 |
108.072 |
|
H2 |
N1 |
H4 |
108.072 |
H3 |
N1 |
H4 |
108.072 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.