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

using model chemistry: MP2/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 MP2/cc-pVTZ
 hartrees
Energy at 0K-343.163427
Energy at 298.15K-343.167874
HF Energy-342.983096
Nuclear repulsion energy23.259271
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/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 2529 2401 12.65      
2 A1 1886 1791 7.18      
3 A1 1028 976 1.02      
4 A1 919 873 15.64      
5 A2 1219 1158 0.00      
6 B1 2546 2417 31.75      
7 B1 857 814 16.13      
8 B2 1519 1442 515.46      
9 B2 1129 1072 147.84      

Unscaled Zero Point Vibrational Energy (zpe) 6815.5 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 6471.3 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/cc-pVTZ
ABC
4.29496 2.73893 2.44392

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.081
H2 0.000 1.505 0.208
H3 0.000 -1.505 0.208
H4 1.076 0.000 -0.817
H5 -1.076 0.000 -0.817

Atom - Atom Distances (Å)
  P1 H2 H3 H4 H5
P11.51011.51011.40201.4020
H21.51013.00942.11512.1151
H31.51013.00942.11512.1151
H41.40202.11512.11512.1521
H51.40202.11512.11512.1521

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 170.365 H2 P1 H4 93.086
H2 P1 H5 93.086 H3 P1 H4 93.086
H3 P1 H5 93.086 H4 P1 H5 100.269
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability