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

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**
 hartrees
Energy at 0K-341.966866
Energy at 298.15K-341.968328
HF Energy-341.854780
Nuclear repulsion energy11.526714
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=FULL/6-31+G**
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 2516 2363 93.57      
2 A1 1183 1111 44.58      
3 B2 2531 2377 113.72      

Unscaled Zero Point Vibrational Energy (zpe) 3114.6 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 2925.3 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=FULL/6-31+G**
ABC
9.37044 8.08184 4.33928

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.115
H2 0.000 1.017 -0.860
H3 0.000 -1.017 -0.860

Atom - Atom Distances (Å)
  P1 H2 H3
P11.40911.4091
H21.40912.0345
H31.40912.0345

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 92.431
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability