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

using model chemistry: QCISD(TQ)/cc-pVDZ

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(TQ)/cc-pVDZ
 hartrees
Energy at 0K-343.142404
Energy at 298.15K-343.146813
HF Energy-342.961718
Nuclear repulsion energy22.833773
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(TQ)/cc-pVDZ
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 2465 2465        
2 A1 1791 1791        
3 A1 1007 1007        
4 A1 902 902        
5 A2 1173 1173        
6 B1 2482 2482        
7 B1 819 819        
8 B2 1328 1328        
9 B2 1095 1095        

Unscaled Zero Point Vibrational Energy (zpe) 6530.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6530.7 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(TQ)/cc-pVDZ
ABC
4.19183 2.60687 2.35826

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.085
H2 0.000 1.543 0.198
H3 0.000 -1.543 0.198
H4 1.080 0.000 -0.839
H5 -1.080 0.000 -0.839

Atom - Atom Distances (Å)
  P1 H2 H3 H4 H5
P11.54681.54681.42141.4214
H21.54683.08532.14972.1497
H31.54683.08532.14972.1497
H41.42142.14972.14972.1603
H51.42142.14972.14972.1603

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 171.635 H2 P1 H4 92.717
H2 P1 H5 92.717 H3 P1 H4 92.717
H3 P1 H5 92.717 H4 P1 H5 98.914
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability