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All results from a given calculation for PH4 (Phosphoranyl radical)

using model chemistry: CCSD=FULL/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at CCSD=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-343.269162
Energy at 298.15K 
HF Energy-342.989842
Nuclear repulsion energy23.328204
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/aug-cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/aug-cc-pVQZ
ABC
4.32208 2.75815 2.45450

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.080
H2 0.000 1.501 0.210
H3 0.000 -1.501 0.210
H4 1.075 0.000 -0.812
H5 -1.075 0.000 -0.812

Atom - Atom Distances (Å)
  P1 H2 H3 H4 H5
P11.50641.50641.39701.3970
H21.50643.00152.11032.1103
H31.50643.00152.11032.1103
H41.39702.11032.11032.1495
H51.39702.11032.11032.1495

picture of Phosphoranyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 P1 H3 170.081 H2 P1 H4 93.166
H2 P1 H5 93.166 H3 P1 H4 93.166
H3 P1 H5 93.166 H4 P1 H5 100.589
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability