All results from a given calculation for ND3 (Ammonia-d3)
using model chemistry: CCD/6-31G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C3V |
1A1 |
Energy calculated at CCD/6-31G**
| hartrees |
Energy at 0K | -56.397889 |
Energy at 298.15K | -56.394001 |
HF Energy | -56.195089 |
Nuclear repulsion energy | 11.948477 |
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 CCD/6-31G**
Geometric Data calculated at CCD/6-31G**
Point Group is C3v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
0.118 |
H2 |
0.000 |
0.934 |
-0.275 |
H3 |
0.809 |
-0.467 |
-0.275 |
H4 |
-0.809 |
-0.467 |
-0.275 |
X5 |
0.000 |
0.000 |
1.118 |
Atom - Atom Distances (Å)
|
N1 |
H2 |
H3 |
H4 |
X5 |
N1 | | 1.0133 | 1.0133 | 1.0133 | 1.0000 |
H2 | 1.0133 | | 1.6181 | 1.6181 | 1.6768 | H3 | 1.0133 | 1.6181 | | 1.6181 | 1.6768 | H4 | 1.0133 | 1.6181 | 1.6181 | | 1.6768 | X5 | 1.0000 | 1.6768 | 1.6768 | 1.6768 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
N1 |
H3 |
105.964 |
|
H2 |
N1 |
H4 |
105.964 |
H2 |
N1 |
X5 |
112.785 |
|
H3 |
N1 |
H4 |
105.964 |
H3 |
N1 |
X5 |
112.785 |
|
H4 |
N1 |
X5 |
112.785 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability