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

using model chemistry: QCISD(T)=FULL/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at QCISD(T)=FULL/Def2TZVPP
 hartrees
Energy at 0K-343.360608
Energy at 298.15K-343.365036
HF Energy-342.981428
Nuclear repulsion energy23.235918
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 QCISD(T)=FULL/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2485 2485        
2 A1 1818 1818        
3 A1 1009 1009        
4 A1 907 907        
5 A2 1202 1202        
6 B1 2498 2498        
7 B1 837 837        
8 B2 1478 1478        
9 B2 1122 1122        

Unscaled Zero Point Vibrational Energy (zpe) 6677.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6677.9 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at QCISD(T)=FULL/Def2TZVPP
ABC
4.29676 2.72838 2.43865

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.082
H2 0.000 1.508 0.204
H3 0.000 -1.508 0.204
H4 1.075 0.000 -0.819
H5 -1.075 0.000 -0.819

Atom - Atom Distances (Å)
  P1 H2 H3 H4 H5
P11.51301.51301.40231.4023
H21.51303.01612.11552.1155
H31.51303.01612.11552.1155
H41.40232.11552.11552.1497
H51.40232.11552.11552.1497

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 170.749 H2 P1 H4 92.969
H2 P1 H5 92.969 H3 P1 H4 92.969
H3 P1 H5 92.969 H4 P1 H5 100.079
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability