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

using model chemistry: HF/CEP-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 HF/CEP-31G
 hartrees
Energy at 0K-7.446511
Energy at 298.15K-7.447973
Nuclear repulsion energy3.904370
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/CEP-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 2356 2124 199.52      
2 A1 1192 1075 74.03      
3 B2 2382 2148 267.53      

Unscaled Zero Point Vibrational Energy (zpe) 2965.2 cm-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 2672.8 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/CEP-31G
ABC
9.11105 7.47179 4.10520

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.283
H2 0.000 1.058 -0.706
H3 0.000 -1.058 -0.706

Atom - Atom Distances (Å)
  P1 H2 H3
P11.44811.4481
H21.44812.1160
H31.44812.1160

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 93.873
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.155      
2 H -0.078      
3 H -0.078      


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 -1.523 1.523
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.127 0.000 0.000
y 0.000 -13.387 0.000
z 0.000 0.000 -15.903
Traceless
 xyz
x 0.518 0.000 0.000
y 0.000 1.628 0.000
z 0.000 0.000 -2.145
Polar
3z2-r2-4.291
x2-y2-0.740
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.967 0.000 0.000
y 0.000 3.207 0.000
z 0.000 0.000 2.257


<r2> (average value of r2) Å2
<r2> 12.674
(<r2>)1/2 3.560