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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-343.064216
Energy at 298.15K-343.068656
HF Energy-342.936254
Nuclear repulsion energy23.071970
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 MP3/6-31G*
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 2528 2373 28.24      
2 A1 1822 1710 11.28      
3 A1 1030 967 0.67      
4 A1 948 890 21.61      
5 A2 1227 1152 0.00      
6 B1 2546 2390 66.79      
7 B1 870 816 20.10      
8 B2 1384 1299 362.41      
9 B2 1123 1054 300.27      

Unscaled Zero Point Vibrational Energy (zpe) 6739.0 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 6325.2 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 MP3/6-31G*
ABC
4.25034 2.68868 2.39906

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.083
H2 0.000 1.521 0.201
H3 0.000 -1.521 0.201
H4 1.082 0.000 -0.822
H5 -1.082 0.000 -0.822

Atom - Atom Distances (Å)
  P1 H2 H3 H4 H5
P11.52591.52591.41051.4105
H21.52593.04272.12862.1286
H31.52593.04272.12862.1286
H41.41052.12862.12862.1648
H51.41052.12862.12862.1648

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 171.147 H2 P1 H4 92.836
H2 P1 H5 92.836 H3 P1 H4 92.836
H3 P1 H5 92.836 H4 P1 H5 100.243
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability