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

using model chemistry: MP3/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at MP3/TZVP
 hartrees
Energy at 0K-343.138948
Energy at 298.15K-343.143403
HF Energy-342.967888
Nuclear repulsion energy23.188605
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 MP3/TZVP
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 2533 2369 22.64      
2 A1 1873 1751 10.65      
3 A1 1030 963 0.36      
4 A1 941 880 20.94      
5 A2 1239 1159 0.00      
6 B1 2547 2382 49.03      
7 B1 858 803 22.56      
8 B2 1491 1394 626.65      
9 B2 1156 1081 186.99      

Unscaled Zero Point Vibrational Energy (zpe) 6834.0 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 6391.2 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 MP3/TZVP
ABC
4.26836 2.71996 2.42984

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.080
H2 0.000 1.510 0.217
H3 0.000 -1.510 0.217
H4 1.079 0.000 -0.820
H5 -1.079 0.000 -0.820

Atom - Atom Distances (Å)
  P1 H2 H3 H4 H5
P11.51571.51571.40511.4051
H21.51573.01912.12542.1254
H31.51573.01912.12542.1254
H41.40512.12542.12542.1571
H51.40512.12542.12542.1571

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 169.670 H2 P1 H4 93.308
H2 P1 H5 93.308 H3 P1 H4 93.308
H3 P1 H5 93.308 H4 P1 H5 100.273
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability