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

using model chemistry: CCSD(T)/6-311G*

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)/6-311G*
 hartrees
Energy at 0K-343.101884
Energy at 298.15K-343.106255
HF Energy-342.957471
Nuclear repulsion energy22.839834
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)/6-311G*
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 2403 2313        
2 A1 1659 1597        
3 A1 1019 981        
4 A1 883 850        
5 A2 1181 1136        
6 B1 2418 2327        
7 B1 795 765        
8 B2 1205 1160        
9 B2 1011 973        

Unscaled Zero Point Vibrational Energy (zpe) 6286.6 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 6051.5 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)/6-311G*
ABC
4.21752 2.59573 2.35508

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.083
H2 0.000 1.548 0.212
H3 0.000 -1.548 0.212
H4 1.075 0.000 -0.837
H5 -1.075 0.000 -0.837

Atom - Atom Distances (Å)
  P1 H2 H3 H4 H5
P11.55291.55291.41511.4151
H21.55293.09522.15662.1566
H31.55293.09522.15662.1566
H41.41512.15662.15662.1505
H51.41512.15662.15662.1505

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 170.495 H2 P1 H4 93.088
H2 P1 H5 93.088 H3 P1 H4 93.088
H3 P1 H5 93.088 H4 P1 H5 98.897
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability