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

using model chemistry: CCSD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at CCSD/6-31G(2df,p)
 hartrees
Energy at 0K-343.146981
Energy at 298.15K-343.151438
HF Energy-342.954801
Nuclear repulsion energy23.218262
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 CCSD/6-31G(2df,p)
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 2501 2365 12.70      
2 A1 1836 1736 7.36      
3 A1 1032 976 2.31      
4 A1 940 889 15.63      
5 A2 1238 1170 0.00      
6 B1 2516 2379 37.79      
7 B1 874 826 14.87      
8 B2 1522 1439 314.60      
9 B2 1154 1091 126.18      

Unscaled Zero Point Vibrational Energy (zpe) 6806.4 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 6435.4 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 CCSD/6-31G(2df,p)
ABC
4.28263 2.73320 2.43297

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.083
H2 0.000 1.507 0.195
H3 0.000 -1.507 0.195
H4 1.079 0.000 -0.818
H5 -1.079 0.000 -0.818

Atom - Atom Distances (Å)
  P1 H2 H3 H4 H5
P11.51151.51151.40581.4058
H21.51153.01482.11232.1123
H31.51153.01482.11232.1123
H41.40582.11232.11232.1589
H51.40582.11232.11232.1589

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 171.538 H2 P1 H4 92.709
H2 P1 H5 92.709 H3 P1 H4 92.709
H3 P1 H5 92.709 H4 P1 H5 100.324
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability