|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for ND3 (Ammonia-d3)
1A1 C3V
1910171554
InChI=1S/H3N/h1H3/i/hD3 INChIKey=QGZKDVFQNNGYKY-ZRLBSURWSA-N
B3LYP/cc-pVTZ
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.0000 |
0.1156 |
|
0.0000 |
0.0000 |
0.1156 |
H2 |
0.0000 |
0.9379 |
-0.2698 |
|
0.9379 |
-0.0000 |
-0.2698 |
H3 |
0.8122 |
-0.4689 |
-0.2698 |
|
-0.4689 |
0.8122 |
-0.2698 |
H4 |
-0.8122 |
-0.4689 |
-0.2698 |
|
-0.4689 |
-0.8122 |
-0.2698 |
X5 |
0.0000 |
0.0000 |
1.1156 |
|
0.0000 |
0.0000 |
1.1156 |
Atom - Atom Distances (Å)
|
N1 |
H2 |
H3 |
H4 |
X5 |
N1 |
|
1.0140 |
1.0140 |
1.0140 |
1.0000 |
H2 |
1.0140 |
| 1.6244 |
1.6244 |
1.6730 |
H3 |
1.0140 |
1.6244 |
| 1.6244 |
1.6730 |
H4 |
1.0140 |
1.6244 |
1.6244 |
| 1.6730 |
X5 |
1.0000 |
1.6730 |
1.6730 |
1.6730 |
|
Maximum atom distance is 1.6730Å
between atoms H2 and X5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.