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

using model chemistry: HF/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 HF/cc-pVDZ
 hartrees
Energy at 0K-341.872152
Energy at 298.15K-341.873617
Nuclear repulsion energy11.412449
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 HF/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 2504 2273 74.49      
2 A1 1213 1102 27.08      
3 B2 2503 2273 121.14      

Unscaled Zero Point Vibrational Energy (zpe) 3110.0 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 2823.9 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 HF/cc-pVDZ
ABC
9.36692 7.78967 4.25290

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.115
H2 0.000 1.036 -0.860
H3 0.000 -1.036 -0.860

Atom - Atom Distances (Å)
  P1 H2 H3
P11.42291.4229
H21.42292.0723
H31.42292.0723

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 93.474
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.034 -0.133    
2 H -0.017 0.067    
3 H -0.017 0.067    


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.739 0.739
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.920 0.000 0.000
y 0.000 -14.037 0.000
z 0.000 0.000 -15.715
Traceless
 xyz
x -0.044 0.000 0.000
y 0.000 1.280 0.000
z 0.000 0.000 -1.236
Polar
3z2-r2-2.472
x2-y2-0.883
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.116 0.000 0.000
y 0.000 3.623 0.000
z 0.000 0.000 3.166


<r2> (average value of r2) Å2
<r2> 13.126
(<r2>)1/2 3.623