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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-343.124737
Energy at 298.15K-343.129161
HF Energy-342.964511
Nuclear repulsion energy22.985977
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/aug-cc-pVDZ
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 2520 2443 12.07      
2 A1 1862 1805 2.06      
3 A1 1029 997 0.20      
4 A1 883 856 10.12      
5 A2 1198 1161 0.00      
6 B1 2539 2461 28.71      
7 B1 836 810 12.15      
8 B2 1406 1363 580.70      
9 B2 1105 1071 214.83      

Unscaled Zero Point Vibrational Energy (zpe) 6689.3 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 6483.3 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=FULL/aug-cc-pVDZ
ABC
4.21319 2.65349 2.39447

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.082
H2 0.000 1.526 0.216
H3 0.000 -1.526 0.216
H4 1.078 0.000 -0.834
H5 -1.078 0.000 -0.834

Atom - Atom Distances (Å)
  P1 H2 H3 H4 H5
P11.53221.53221.41511.4151
H21.53223.05272.14372.1437
H31.53223.05272.14372.1437
H41.41512.14372.14372.1568
H51.41512.14372.14372.1568

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 169.977 H2 P1 H4 93.242
H2 P1 H5 93.242 H3 P1 H4 93.242
H3 P1 H5 93.242 H4 P1 H5 99.301
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability