All results from a given calculation for NH2 (Amino radical)
using model chemistry: MP3=FULL/6-31G
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2V |
2B1 |
Energy calculated at MP3=FULL/6-31G
| | hartrees |
| Energy at 0K | -55.630051 |
| Energy at 298.15K | |
| HF Energy | -55.532327 |
| Nuclear repulsion energy | 7.463080 |
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 MP3=FULL/6-31G
Geometric Data calculated at MP3=FULL/6-31G
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
0.000 |
0.000 |
0.137 |
| H2 |
0.000 |
0.833 |
-0.480 |
| H3 |
0.000 |
-0.833 |
-0.480 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
H3 |
| N1 | | 1.0368 | 1.0368 |
H2 | 1.0368 | | 1.6669 | H3 | 1.0368 | 1.6669 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| H2 |
N1 |
H3 |
107.006 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability