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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-340.303964
Energy at 298.15K-340.305427
HF Energy-340.216240
Nuclear repulsion energy11.473268
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 MP2/3-21G*
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 2500 2379 55.95      
2 A1 1198 1140 37.34      
3 B2 2506 2384 87.12      

Unscaled Zero Point Vibrational Energy (zpe) 3102.4 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 2951.3 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 MP2/3-21G*
ABC
9.31290 7.98507 4.29901

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.115
H2 0.000 1.023 -0.863
H3 0.000 -1.023 -0.863

Atom - Atom Distances (Å)
  P1 H2 H3
P11.41561.4156
H21.41562.0468
H31.41562.0468

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 92.600
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability