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

using model chemistry: B3PW91/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at B3PW91/6-31G*
 hartrees
Energy at 0K-342.453392
Energy at 298.15K-342.454849
Nuclear repulsion energy11.367638
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 B3PW91/6-31G*
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 2388 2285 101.21      
2 A1 1149 1100 35.38      
3 B2 2402 2298 129.60      

Unscaled Zero Point Vibrational Energy (zpe) 2970.0 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 2841.4 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 B3PW91/6-31G*
ABC
8.96272 7.97839 4.22098

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.117
H2 0.000 1.024 -0.880
H3 0.000 -1.024 -0.880

Atom - Atom Distances (Å)
  P1 H2 H3
P11.42901.4290
H21.42902.0477
H31.42902.0477

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 91.526
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P -0.017     -0.186
2 H 0.009     0.093
3 H 0.009     0.093


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 -0.925 0.925
CHELPG        
AIM        
ESP 0.000 0.000 -0.892 0.892


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.891 0.000 0.000
y 0.000 -13.881 0.000
z 0.000 0.000 -15.389
Traceless
 xyz
x -0.256 0.000 0.000
y 0.000 1.259 0.000
z 0.000 0.000 -1.003
Polar
3z2-r2-2.006
x2-y2-1.010
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> 13.045
(<r2>)1/2 3.612