All results from a given calculation for NH3NH3 (Ammonia Dimer)
using model chemistry: MP2_cp_opt/6-311+G(3df,2pd)
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
no |
|
|
Energy calculated at MP2_cp_opt/6-311+G(3df,2pd)
| hartrees |
Energy at 0K | -56.219081 |
Energy at 298.15K | |
HF Energy | -56.219081 |
Nuclear repulsion energy | 11.956708 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2_cp_opt/6-311+G(3df,2pd)
Geometric Data calculated at MP2_cp_opt/6-311+G(3df,2pd)
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
H1 |
0.325 |
0.720 |
0.000 |
N2 |
-0.020 |
1.675 |
0.000 |
N3 |
-0.020 |
-1.585 |
0.000 |
H4 |
0.371 |
2.136 |
0.811 |
H5 |
0.371 |
2.136 |
-0.811 |
H6 |
-0.981 |
-1.266 |
0.000 |
H7 |
0.095 |
-2.177 |
-0.812 |
H8 |
0.095 |
-2.177 |
0.812 |
Atom - Atom Distances (Å)
|
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H1 | | 1.0153 | 2.3304 | 1.6328 | 1.6328 | 2.3763 | 3.0175 | 3.0175 |
N2 | 1.0153 | | 3.2598 | 1.0116 | 1.0116 | 3.0935 | 3.9383 | 3.9383 | N3 | 2.3304 | 3.2598 | | 3.8284 | 3.8284 | 1.0126 | 1.0118 | 1.0118 | H4 | 1.6328 | 1.0116 | 3.8284 | | 1.6223 | 3.7493 | 4.6169 | 4.3221 | H5 | 1.6328 | 1.0116 | 3.8284 | 1.6223 | | 3.7493 | 4.3221 | 4.6169 | H6 | 2.3763 | 3.0935 | 1.0126 | 3.7493 | 3.7493 | | 1.6271 | 1.6271 | H7 | 3.0175 | 3.9383 | 1.0118 | 4.6169 | 4.3221 | 1.6271 | | 1.6247 | H8 | 3.0175 | 3.9383 | 1.0118 | 4.3221 | 4.6169 | 1.6271 | 1.6247 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H1 |
N2 |
H4 |
107.329 |
|
H1 |
N2 |
H5 |
107.329 |
H1 |
H3 |
N6 |
80.128 |
|
H1 |
H3 |
H7 |
124.199 |
H1 |
H3 |
H8 |
124.199 |
|
N2 |
H1 |
H3 |
151.647 |
H4 |
N2 |
H5 |
106.612 |
|
N6 |
H3 |
H7 |
106.979 |
N6 |
H3 |
H8 |
106.979 |
|
H7 |
H3 |
H8 |
106.815 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability