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

using model chemistry: QCISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at QCISD/3-21G
 hartrees
Energy at 0K-341.275835
Energy at 298.15K 
HF Energy-341.177991
Nuclear repulsion energy22.025656
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 QCISD/3-21G
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 2227 2159 30.59      
2 A1 1385 1343 11.36      
3 A1 1037 1005 6.95      
4 A1 799 774 9.60      
5 A2 1101 1067 0.00      
6 B1 2236 2167 59.19      
7 B1 757 734 11.43      
8 B2 1086 1053 0.88      
9 B2 541i 524i 575.59      

Unscaled Zero Point Vibrational Energy (zpe) 5043.5 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4888.2 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 QCISD/3-21G
ABC
4.08019 2.34673 2.16667

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.090
H2 0.000 1.639 0.191
H3 0.000 -1.639 0.191
H4 1.083 0.000 -0.863
H5 -1.083 0.000 -0.863

Atom - Atom Distances (Å)
  P1 H2 H3 H4 H5
P11.64241.64241.44261.4426
H21.64243.27842.23002.2300
H31.64243.27842.23002.2300
H41.44262.23002.23002.1661
H51.44262.23002.23002.1661

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 172.886 H2 P1 H4 92.349
H2 P1 H5 92.349 H3 P1 H4 92.349
H3 P1 H5 92.349 H4 P1 H5 97.311
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability