All results from a given calculation for HCP (Phosphaethyne)
using model chemistry: MP2/cc-pV(T+d)Z
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C*V |
1Σ |
Energy calculated at MP2/cc-pV(T+d)Z
| | hartrees |
| Energy at 0K | -379.454321 |
| Energy at 298.15K | |
| Nuclear repulsion energy | 36.614137 |
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 MP2/cc-pV(T+d)Z
Geometric Data calculated at MP2/cc-pV(T+d)Z
Point Group is C∞v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
-1.011 |
| H2 |
0.000 |
0.000 |
-2.083 |
| P3 |
0.000 |
0.000 |
0.543 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
P3 |
| C1 | | 1.0721 | 1.5548 |
H2 | 1.0721 | | 2.6269 | P3 | 1.5548 | 2.6269 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| H2 |
C1 |
P3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability