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All results from a given calculation for PH2 (Phosphino radical)

using model chemistry: QCISD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at QCISD(T)/6-31G*
 hartrees
Energy at 0K-341.961619
Energy at 298.15K-341.963075
HF Energy-341.849053
Nuclear repulsion energy11.348075
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(T)/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 2379 2282        
2 A1 1145 1098        
3 B2 2392 2295        

Unscaled Zero Point Vibrational Energy (zpe) 2957.6 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 2837.2 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(T)/6-31G*
ABC
9.00763 7.89066 4.20611

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.117
H2 0.000 1.030 -0.877
H3 0.000 -1.030 -0.877

Atom - Atom Distances (Å)
  P1 H2 H3
P11.43141.4314
H21.43142.0590
H31.43142.0590

picture of Phosphino radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 P1 H3 91.986
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability