All results from a given calculation for NH2F (monofluoroamine)
using model chemistry: CCD/aug-cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
1A' |
Energy calculated at CCD/aug-cc-pVTZ
| hartrees |
Energy at 0K | -155.519969 |
Energy at 298.15K | |
Nuclear repulsion energy | 36.242723 |
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/aug-cc-pVTZ
Geometric Data calculated at CCD/aug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
-0.065 |
0.682 |
0.000 |
F2 |
-0.065 |
-0.729 |
0.000 |
H3 |
0.517 |
0.893 |
0.808 |
H4 |
0.517 |
0.893 |
-0.808 |
Atom - Atom Distances (Å)
|
N1 |
F2 |
H3 |
H4 |
N1 | | 1.4110 | 1.0173 | 1.0173 |
F2 | 1.4110 | | 1.9028 | 1.9028 | H3 | 1.0173 | 1.9028 | | 1.6156 | H4 | 1.0173 | 1.9028 | 1.6156 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
N1 |
H3 |
101.954 |
|
F2 |
N1 |
H4 |
101.954 |
H3 |
N1 |
H4 |
105.136 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability