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

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-343.147253
Energy at 298.15K-343.151703
HF Energy-342.970077
Nuclear repulsion energy23.219918
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 MP4/6-311G**
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 2526 2450        
2 A1 1866 1810        
3 A1 1019 988        
4 A1 942 913        
5 A2 1224 1187        
6 B1 2540 2463        
7 B1 850 824        
8 B2 1506 1460        
9 B2 1155 1120        

Unscaled Zero Point Vibrational Energy (zpe) 6813.4 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 6607.0 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 MP4/6-311G**
ABC
4.27548 2.73373 2.43293

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.080
H2 0.000 1.507 0.218
H3 0.000 -1.507 0.218
H4 1.080 0.000 -0.816
H5 -1.080 0.000 -0.816

Atom - Atom Distances (Å)
  P1 H2 H3 H4 H5
P11.51321.51321.40351.4035
H21.51323.01362.12322.1232
H31.51323.01362.12322.1232
H41.40352.12322.12322.1607
H51.40352.12322.12322.1607

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 169.479 H2 P1 H4 93.355
H2 P1 H5 93.355 H3 P1 H4 93.355
H3 P1 H5 93.355 H4 P1 H5 100.663
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability