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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-341.979598
Energy at 298.15K-341.981057
HF Energy-341.872070
Nuclear repulsion energy11.372308
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/cc-pVDZ
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 2455 2339 62.00      
2 A1 1148 1094 22.33      
3 B2 2467 2350 91.69      

Unscaled Zero Point Vibrational Energy (zpe) 3035.3 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 2891.1 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/cc-pVDZ
ABC
9.06049 7.91331 4.22407

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.117
H2 0.000 1.028 -0.875
H3 0.000 -1.028 -0.875

Atom - Atom Distances (Å)
  P1 H2 H3
P11.42831.4283
H21.42832.0561
H31.42832.0561

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 92.072
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability