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

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-343.106385
Energy at 298.15K-343.110845
HF Energy-342.944769
Nuclear repulsion energy23.249914
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/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 2524 2376 30.19      
2 A1 1835 1728 10.93      
3 A1 1030 969 4.17      
4 A1 959 903 28.98      
5 A2 1240 1167 0.00      
6 B1 2543 2394 70.50      
7 B1 882 830 28.97      
8 B2 1473 1387 428.57      
9 B2 1162 1094 213.70      

Unscaled Zero Point Vibrational Energy (zpe) 6823.8 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 6424.0 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/6-31G**
ABC
4.29737 2.74477 2.43300

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.081
H2 0.000 1.506 0.203
H3 0.000 -1.506 0.203
H4 1.081 0.000 -0.812
H5 -1.081 0.000 -0.812

Atom - Atom Distances (Å)
  P1 H2 H3 H4 H5
P11.51131.51131.40201.4020
H21.51133.01282.11362.1136
H31.51133.01282.11362.1136
H41.40202.11362.11362.1618
H51.40202.11362.11362.1618

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 170.739 H2 P1 H4 92.947
H2 P1 H5 92.947 H3 P1 H4 92.947
H3 P1 H5 92.947 H4 P1 H5 100.884
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability