return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for PH2 (Phosphino radical)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-341.863585
Energy at 298.15K-341.865040
HF Energy-341.812805
Nuclear repulsion energy11.234311
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/SDD
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 2285 2205 105.00      
2 A1 1138 1098 56.46      
3 B2 2295 2216 136.49      

Unscaled Zero Point Vibrational Energy (zpe) 2858.9 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 2759.7 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/SDD
ABC
9.11300 7.52300 4.12101

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.116
H2 0.000 1.054 -0.872
H3 0.000 -1.054 -0.872

Atom - Atom Distances (Å)
  P1 H2 H3
P11.44541.4454
H21.44542.1088
H31.44542.1088

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 93.684
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability