All results from a given calculation for NH2 (Amino radical)
using model chemistry: MP3=FULL/aug-cc-pVDZ
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/aug-cc-pVDZ
| hartrees |
Energy at 0K | -55.747016 |
Energy at 298.15K | |
HF Energy | -55.574737 |
Nuclear repulsion energy | 7.505176 |
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/aug-cc-pVDZ
Geometric Data calculated at MP3=FULL/aug-cc-pVDZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
0.143 |
H2 |
0.000 |
0.806 |
-0.501 |
H3 |
0.000 |
-0.806 |
-0.501 |
Atom - Atom Distances (Å)
|
N1 |
H2 |
H3 |
N1 | | 1.0323 | 1.0323 |
H2 | 1.0323 | | 1.6126 | H3 | 1.0323 | 1.6126 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
N1 |
H3 |
102.722 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability