All results from a given calculation for CH2PH (Phosphaethene)
using model chemistry: CCSD=FULL/cc-pVQZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
CS |
1A' |
Energy calculated at CCSD=FULL/cc-pVQZ
| | hartrees |
| Energy at 0K | -380.789906 |
| Energy at 298.15K | |
| HF Energy | -380.345692 |
| Nuclear repulsion energy | 48.794330 |
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/cc-pVQZ
Geometric Data calculated at CCSD=FULL/cc-pVQZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.056 |
1.067 |
0.000 |
| P2 |
0.056 |
-0.593 |
0.000 |
| H3 |
-0.829 |
1.682 |
0.000 |
| H4 |
0.997 |
1.596 |
0.000 |
| H5 |
-1.347 |
-0.784 |
0.000 |
Atom - Atom Distances (Å)
| |
C1 |
P2 |
H3 |
H4 |
H5 |
| C1 | | 1.6599 | 1.0777 | 1.0795 | 2.3222 |
P2 | 1.6599 | | 2.4409 | 2.3826 | 1.4157 | H3 | 1.0777 | 2.4409 | | 1.8282 | 2.5193 | H4 | 1.0795 | 2.3826 | 1.8282 | | 3.3401 | H5 | 2.3222 | 1.4157 | 2.5193 | 3.3401 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
P2 |
H5 |
97.741 |
|
P2 |
C1 |
H3 |
124.789 |
| P2 |
C1 |
H4 |
119.337 |
|
H3 |
C1 |
H4 |
115.874 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability