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

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

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(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-343.258543
Energy at 298.15K-343.262989
HF Energy-342.983609
Nuclear repulsion energy23.223954
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(T)=FULL/aug-cc-pVTZ
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 2471 2381        
2 A1 1820 1754        
3 A1 1027 990        
4 A1 906 873        
5 A2 1210 1166        
6 B1 2486 2396        
7 B1 873 842        
8 B2 1505 1450        
9 B2 1119 1079        

Unscaled Zero Point Vibrational Energy (zpe) 6708.2 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 6464.7 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 CCSD(T)=FULL/aug-cc-pVTZ
ABC
4.30237 2.70893 2.44745

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.085
H2 0.000 1.510 0.192
H3 0.000 -1.510 0.192
H4 1.066 0.000 -0.828
H5 -1.066 0.000 -0.828

Atom - Atom Distances (Å)
  P1 H2 H3 H4 H5
P11.51391.51391.40351.4035
H21.51393.02012.11112.1111
H31.51393.02012.11112.1111
H41.40352.11112.11112.1325
H51.40352.11112.11112.1325

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 171.892 H2 P1 H4 92.635
H2 P1 H5 92.635 H3 P1 H4 92.635
H3 P1 H5 92.635 H4 P1 H5 98.876
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability