All results from a given calculation for PH2 (Phosphino radical)
using model chemistry: MP3/6-31+G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C2V |
2B1 |
Energy calculated at MP3/6-31+G**
| hartrees |
Energy at 0K | -341.972447 |
Energy at 298.15K | |
HF Energy | -341.854002 |
Nuclear repulsion energy | 11.498275 |
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 MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.000 |
0.000 |
0.115 |
H2 |
0.000 |
1.016 |
-0.865 |
H3 |
0.000 |
-1.016 |
-0.865 |
Atom - Atom Distances (Å)
|
P1 |
H2 |
H3 |
P1 | | 1.4125 | 1.4125 |
H2 | 1.4125 | | 2.0330 | H3 | 1.4125 | 2.0330 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
P1 |
H3 |
92.053 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability