All results from a given calculation for NH4Cl (Ammonium chloride)
using model chemistry: QCISD(TQ)=FULL/6-311+G(3df,2p)
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C3V |
1A1 |
Energy calculated at QCISD(TQ)=FULL/6-311+G(3df,2p)
| | hartrees |
| Energy at 0K | -516.928134 |
| Energy at 298.15K | |
| HF Energy | -516.326823 |
| Nuclear repulsion energy | 48.837249 |
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 QCISD(TQ)=FULL/6-311+G(3df,2p)
Geometric Data calculated at QCISD(TQ)=FULL/6-311+G(3df,2p)
Point Group is C3v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
0.000 |
0.000 |
-1.941 |
| Cl2 |
0.000 |
0.000 |
1.213 |
| H3 |
0.000 |
0.942 |
-2.313 |
| H4 |
0.816 |
-0.471 |
-2.313 |
| H5 |
-0.816 |
-0.471 |
-2.313 |
| H6 |
0.000 |
0.000 |
-0.099 |
Atom - Atom Distances (Å)
| |
N1 |
Cl2 |
H3 |
H4 |
H5 |
H6 |
| N1 | | 3.1539 | 1.0126 | 1.0126 | 1.0126 | 1.8420 |
Cl2 | 3.1539 | | 3.6495 | 3.6495 | 3.6495 | 1.3120 | H3 | 1.0126 | 3.6495 | | 1.6312 | 1.6312 | 2.4060 | H4 | 1.0126 | 3.6495 | 1.6312 | | 1.6312 | 2.4060 | H5 | 1.0126 | 3.6495 | 1.6312 | 1.6312 | | 2.4060 | H6 | 1.8420 | 1.3120 | 2.4060 | 2.4060 | 2.4060 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
H6 |
Cl2 |
180.000 |
|
H3 |
N1 |
H4 |
107.312 |
| H3 |
N1 |
H5 |
107.312 |
|
H3 |
N1 |
H6 |
111.553 |
| H4 |
N1 |
H5 |
107.312 |
|
H4 |
N1 |
H6 |
111.553 |
| H5 |
N1 |
H6 |
111.553 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability