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

using model chemistry: B3LYP/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 B3LYP/6-31G
 hartrees
Energy at 0K-342.477552
Energy at 298.15K-342.479004
Nuclear repulsion energy11.108460
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 B3LYP/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 2207 2123 170.78      
2 A1 1107 1065 48.56      
3 B2 2231 2146 180.29      

Unscaled Zero Point Vibrational Energy (zpe) 2772.3 cm-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 2667.0 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 B3LYP/6-31G
ABC
8.66266 7.53665 4.03026

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.119
H2 0.000 1.053 -0.895
H3 0.000 -1.053 -0.895

Atom - Atom Distances (Å)
  P1 H2 H3
P11.46221.4622
H21.46222.1068
H31.46222.1068

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 92.182
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.106      
2 H -0.053      
3 H -0.053      


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 -1.120 1.120
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.947 0.000 0.000
y 0.000 -14.328 0.000
z 0.000 0.000 -15.897
Traceless
 xyz
x 0.165 0.000 0.000
y 0.000 1.094 0.000
z 0.000 0.000 -1.260
Polar
3z2-r2-2.519
x2-y2-0.619
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.159 0.000 0.000
y 0.000 3.410 0.000
z 0.000 0.000 2.992


<r2> (average value of r2) Å2
<r2> 13.439
(<r2>)1/2 3.666