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

using model chemistry: MP2=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at MP2=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-343.133907
Energy at 298.15K-343.138380
HF Energy-342.954826
Nuclear repulsion energy23.346271
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 MP2=FULL/6-31G(2df,p)
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 2552 2399 9.88      
2 A1 1898 1784 6.90      
3 A1 1055 992 2.85      
4 A1 945 888 13.73      
5 A2 1259 1183 0.00      
6 B1 2569 2415 32.86      
7 B1 896 842 14.60      
8 B2 1592 1496 330.27      
9 B2 1169 1098 116.77      

Unscaled Zero Point Vibrational Energy (zpe) 6966.8 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 6548.1 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 MP2=FULL/6-31G(2df,p)
ABC
4.31503 2.76690 2.46434

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.083
H2 0.000 1.496 0.195
H3 0.000 -1.496 0.195
H4 1.075 0.000 -0.815
H5 -1.075 0.000 -0.815

Atom - Atom Distances (Å)
  P1 H2 H3 H4 H5
P11.50061.50061.40041.4004
H21.50062.99272.10122.1012
H31.50062.99272.10122.1012
H41.40042.10122.10122.1491
H51.40042.10122.10122.1491

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 171.400 H2 P1 H4 92.756
H2 P1 H5 92.756 H3 P1 H4 92.756
H3 P1 H5 92.756 H4 P1 H5 100.229
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability