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

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-340.168973
Energy at 298.15K-340.170430
HF Energy-340.119438
Nuclear repulsion energy11.222031
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 MP2/3-21G
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 2246 2143 97.49      
2 A1 1138 1086 61.36      
3 B2 2254 2151 131.38      

Unscaled Zero Point Vibrational Energy (zpe) 2818.3 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 2690.1 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 MP2/3-21G
ABC
9.06060 7.52932 4.11215

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.117
H2 0.000 1.054 -0.875
H3 0.000 -1.054 -0.875

Atom - Atom Distances (Å)
  P1 H2 H3
P11.44701.4470
H21.44702.1079
H31.44702.1079

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 93.495
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.128     -0.216
2 H -0.064     0.108
3 H -0.064     0.108


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 -1.102 1.102
CHELPG        
AIM        
ESP 0.000 0.000 -1.027 1.027


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.197 0.000 0.000
y 0.000 -14.807 0.000
z 0.000 0.000 -16.509
Traceless
 xyz
x 0.461 0.000 0.000
y 0.000 1.045 0.000
z 0.000 0.000 -1.507
Polar
3z2-r2-3.014
x2-y2-0.389
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.032 0.000 0.000
y 0.000 3.376 0.000
z 0.000 0.000 2.722


<r2> (average value of r2) Å2
<r2> 13.644
(<r2>)1/2 3.694