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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-339.119620
Energy at 298.15K 
HF Energy-339.074389
Nuclear repulsion energy23.109618
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/STO-3G
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 2924 2599 17.30      
2 A1 2066 1837 13.68      
3 A1 1308 1163 14.32      
4 A1 1071 952 39.95      
5 A2 1457 1295 0.00      
6 B1 2961 2632 20.26      
7 B1 955 849 39.35      
8 B2 1442 1281 19.28      
9 B2 955i 848i 457.30      

Unscaled Zero Point Vibrational Energy (zpe) 6614.4 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 5879.5 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/STO-3G
ABC
4.41896 2.59951 2.42435

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.098
H2 0.000 1.545 0.109
H3 0.000 -1.545 0.109
H4 1.031 0.000 -0.840
H5 -1.031 0.000 -0.840

Atom - Atom Distances (Å)
  P1 H2 H3 H4 H5
P11.54511.54511.39351.3935
H21.54513.09012.08582.0858
H31.54513.09012.08582.0858
H41.39352.08582.08582.0616
H51.39352.08582.08582.0616

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 179.157 H2 P1 H4 90.284
H2 P1 H5 90.284 H3 P1 H4 90.284
H3 P1 H5 90.284 H4 P1 H5 95.412
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability