All results from a given calculation for CH2PH (Phosphaethene)
using model chemistry: CCSD/aug-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/aug-cc-pVQZ
| | hartrees |
| Energy at 0K | -380.710691 |
| Energy at 298.15K | |
| HF Energy | -380.345801 |
| Nuclear repulsion energy | 48.651816 |
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/aug-cc-pVQZ
Geometric Data calculated at CCSD/aug-cc-pVQZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.056 |
1.070 |
0.000 |
| P2 |
0.056 |
-0.595 |
0.000 |
| H3 |
-0.833 |
1.685 |
0.000 |
| H4 |
1.000 |
1.600 |
0.000 |
| H5 |
-1.352 |
-0.785 |
0.000 |
Atom - Atom Distances (Å)
| |
C1 |
P2 |
H3 |
H4 |
H5 |
| C1 | | 1.6649 | 1.0806 | 1.0823 | 2.3287 |
P2 | 1.6649 | | 2.4465 | 2.3892 | 1.4207 | H3 | 1.0806 | 2.4465 | | 1.8344 | 2.5233 | H4 | 1.0823 | 2.3892 | 1.8344 | | 3.3494 | H5 | 2.3287 | 1.4207 | 2.5233 | 3.3494 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
P2 |
H5 |
97.687 |
|
P2 |
C1 |
H3 |
124.651 |
| P2 |
C1 |
H4 |
119.333 |
|
H3 |
C1 |
H4 |
116.016 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability