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

using model chemistry: wB97X-D/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at wB97X-D/6-31G*
 hartrees
Energy at 0K-342.477286
Energy at 298.15K-342.478746
HF Energy-342.477286
Nuclear repulsion energy 
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 wB97X-D/6-31G*
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 2400 2277 99.73      
2 A1 1171 1111 37.57      
3 B2 2408 2284 131.93      

Unscaled Zero Point Vibrational Energy (zpe) 2989.9 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 2836.0 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 wB97X-D/6-31G*
ABC
9.09662 7.98661 4.25278

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.116
H2 0.000 1.023 -0.873
H3 0.000 -1.023 -0.873

Atom - Atom Distances (Å)
  P1 H2 H3
P11.42351.4235
H21.42352.0466
H31.42352.0466

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 91.922
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P -0.016      
2 H 0.008      
3 H 0.008      


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 -0.955 0.955
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.842 0.000 0.000
y 0.000 -13.848 0.000
z 0.000 0.000 -15.420
Traceless
 xyz
x -0.208 0.000 0.000
y 0.000 1.283 0.000
z 0.000 0.000 -1.075
Polar
3z2-r2-2.150
x2-y2-0.994
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.266 0.000 0.000
y 0.000 3.263 0.000
z 0.000 0.000 2.873


<r2> (average value of r2) Å2
<r2> 13.006
(<r2>)1/2 3.606