All results from a given calculation for PH3 (Phosphine)
using model chemistry: QCISD(TQ)=FULL/cc-pVQZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C3V |
1A1 |
Energy calculated at QCISD(TQ)=FULL/cc-pVQZ
| hartrees |
Energy at 0K | -342.762807 |
Energy at 298.15K | |
HF Energy | -342.492421 |
Nuclear repulsion energy | 17.649307 |
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 QCISD(TQ)=FULL/cc-pVQZ
Geometric Data calculated at QCISD(TQ)=FULL/cc-pVQZ
Point Group is C3v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.000 |
0.000 |
0.127 |
H2 |
0.000 |
1.187 |
-0.636 |
H3 |
1.028 |
-0.593 |
-0.636 |
H4 |
-1.028 |
-0.593 |
-0.636 |
Atom - Atom Distances (Å)
|
P1 |
H2 |
H3 |
H4 |
P1 | | 1.4110 | 1.4110 | 1.4110 |
H2 | 1.4110 | | 2.0551 | 2.0551 | H3 | 1.4110 | 2.0551 | | 2.0551 | H4 | 1.4110 | 2.0551 | 2.0551 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
P1 |
H3 |
93.478 |
|
H2 |
P1 |
H4 |
93.478 |
H3 |
P1 |
H4 |
93.478 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability