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

using model chemistry: QCISD(T)/cc-pVTZ

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)/cc-pVTZ
 hartrees
Energy at 0K-342.056613
Energy at 298.15K-342.058069
HF Energy-341.886904
Nuclear repulsion energy11.414334
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)/cc-pVTZ
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 2385 2263        
2 A1 1125 1067        
3 B2 2394 2271        

Unscaled Zero Point Vibrational Energy (zpe) 2951.9 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 2800.2 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)/cc-pVTZ
ABC
9.09242 7.99955 4.25552

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.116
H2 0.000 1.022 -0.873
H3 0.000 -1.022 -0.873

Atom - Atom Distances (Å)
  P1 H2 H3
P11.42311.4231
H21.42312.0450
H31.42312.0450

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 91.862
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability