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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 energy88.764687
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**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
ABC
2.22926 0.19381 0.19316

See section I.F.4 to change rotational constant units
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
P12.21531.40751.40582.84352.7378
P22.21532.84352.73781.40751.4058
H31.40752.84352.07312.79003.1530
H41.40582.73782.07313.15303.7438
H52.84351.40752.79003.15302.0731
H62.73781.40583.15303.74382.0731

picture of Diphosphine state 1 conformation 1
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