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

using model chemistry: BLYP/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 BLYP/6-31G
 hartrees
Energy at 0K-342.451694
Energy at 298.15K-342.453141
Nuclear repulsion energy10.998728
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 BLYP/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 2128 2112 175.42      
2 A1 1075 1067 42.76      
3 B2 2154 2137 178.56      

Unscaled Zero Point Vibrational Energy (zpe) 2678.7 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 2658.3 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 BLYP/6-31G
ABC
8.39304 7.46685 3.95145

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.121
H2 0.000 1.058 -0.909
H3 0.000 -1.058 -0.909

Atom - Atom Distances (Å)
  P1 H2 H3
P11.47691.4769
H21.47692.1167
H31.47692.1167

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 91.543
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.089      
2 H -0.044      
3 H -0.044      


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 -1.054 1.054
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.982 0.000 0.000
y 0.000 -14.355 0.000
z 0.000 0.000 -15.814
Traceless
 xyz
x 0.103 0.000 0.000
y 0.000 1.043 0.000
z 0.000 0.000 -1.146
Polar
3z2-r2-2.292
x2-y2-0.627
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 13.513
(<r2>)1/2 3.676