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

using model chemistry: QCISD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-341.982050
Energy at 298.15K-341.983508
HF Energy-341.868086
Nuclear repulsion energy11.352760
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/6-311G*
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 2318 2219 85.24      
2 A1 1152 1103 33.15      
3 B2 2326 2227 108.20      

Unscaled Zero Point Vibrational Energy (zpe) 2897.9 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 2774.5 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 QCISD/6-311G*
ABC
9.08156 7.84597 4.20933

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.117
H2 0.000 1.032 -0.874
H3 0.000 -1.032 -0.874

Atom - Atom Distances (Å)
  P1 H2 H3
P11.43071.4307
H21.43072.0649
H31.43072.0649

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 92.383
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability