All results from a given calculation for P2H4 (Diphosphine)
using model chemistry: MP3/6-31+G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C2 |
1A |
Energy calculated at MP3/6-31+G**
| hartrees |
Energy at 0K | -684.026799 |
Energy at 298.15K | |
HF Energy | -683.760377 |
Nuclear repulsion energy | 88.764687 |
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 MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.000 |
1.108 |
-0.084 |
P2 |
0.000 |
-1.108 |
-0.084 |
H3 |
-0.219 |
1.378 |
1.279 |
H4 |
1.397 |
1.246 |
-0.013 |
H5 |
0.219 |
-1.378 |
1.279 |
H6 |
-1.397 |
-1.246 |
-0.013 |
Atom - Atom Distances (Å)
|
P1 |
P2 |
H3 |
H4 |
H5 |
H6 |
P1 | | 2.2153 | 1.4075 | 1.4058 | 2.8435 | 2.7378 |
P2 | 2.2153 | | 2.8435 | 2.7378 | 1.4075 | 1.4058 | H3 | 1.4075 | 2.8435 | | 2.0731 | 2.7900 | 3.1530 | H4 | 1.4058 | 2.7378 | 2.0731 | | 3.1530 | 3.7438 | H5 | 2.8435 | 1.4075 | 2.7900 | 3.1530 | | 2.0731 | H6 | 2.7378 | 1.4058 | 3.1530 | 3.7438 | 2.0731 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
P1 |
P2 |
H5 |
101.065 |
|
P1 |
P2 |
H6 |
95.635 |
P2 |
P1 |
H3 |
101.065 |
|
P2 |
P1 |
H4 |
95.635 |
H3 |
P1 |
H4 |
94.931 |
|
H5 |
P2 |
H6 |
94.931 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability