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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-8.687374
Energy at 298.15K-8.691748
HF Energy-8.572457
Nuclear repulsion energy8.514003
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/CEP-121G*
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 2462 2346 22.36      
2 A1 1762 1679 5.80      
3 A1 1033 984 0.72      
4 A1 879 837 13.72      
5 A2 1176 1121 0.00      
6 B1 2490 2372 45.99      
7 B1 801 763 12.90      
8 B2 1204 1147 161.22      
9 B2 1015 967 573.06      

Unscaled Zero Point Vibrational Energy (zpe) 6410.9 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 6108.3 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/CEP-121G*
ABC
4.17559 2.57290 2.34542

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.086
H2 0.000 1.551 0.204
H3 0.000 -1.551 0.204
H4 1.077 0.000 -0.846
H5 -1.077 0.000 -0.846

Atom - Atom Distances (Å)
  P1 H2 H3 H4 H5
P11.55591.55591.42381.4238
H21.55593.10272.16052.1605
H31.55593.10272.16052.1605
H41.42382.16052.16052.1532
H51.42382.16052.16052.1532

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 171.293 H2 P1 H4 92.847
H2 P1 H5 92.847 H3 P1 H4 92.847
H3 P1 H5 92.847 H4 P1 H5 98.257
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability