All results from a given calculation for PH4 (Phosphoranyl radical)
using model chemistry: CCSD=FULL/aug-cc-pVQZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C2V |
2A1 |
Energy calculated at CCSD=FULL/aug-cc-pVQZ
| hartrees |
Energy at 0K | -343.269162 |
Energy at 298.15K | |
HF Energy | -342.989842 |
Nuclear repulsion energy | 23.328204 |
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 CCSD=FULL/aug-cc-pVQZ
Geometric Data calculated at CCSD=FULL/aug-cc-pVQZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.000 |
0.000 |
0.080 |
H2 |
0.000 |
1.501 |
0.210 |
H3 |
0.000 |
-1.501 |
0.210 |
H4 |
1.075 |
0.000 |
-0.812 |
H5 |
-1.075 |
0.000 |
-0.812 |
Atom - Atom Distances (Å)
|
P1 |
H2 |
H3 |
H4 |
H5 |
P1 | | 1.5064 | 1.5064 | 1.3970 | 1.3970 |
H2 | 1.5064 | | 3.0015 | 2.1103 | 2.1103 | H3 | 1.5064 | 3.0015 | | 2.1103 | 2.1103 | H4 | 1.3970 | 2.1103 | 2.1103 | | 2.1495 | H5 | 1.3970 | 2.1103 | 2.1103 | 2.1495 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
P1 |
H3 |
170.081 |
|
H2 |
P1 |
H4 |
93.166 |
H2 |
P1 |
H5 |
93.166 |
|
H3 |
P1 |
H4 |
93.166 |
H3 |
P1 |
H5 |
93.166 |
|
H4 |
P1 |
H5 |
100.589 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability