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All results from a given calculation for PCl3 (Phosphorus trichloride)

using model chemistry: LSDA/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at LSDA/6-31+G**
 hartrees
Energy at 0K-1717.601647
Energy at 298.15K-1717.602551
Nuclear repulsion energy339.292820
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 LSDA/6-31+G**
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 500 493 33.29      
2 A1 244 241 1.68      
3 E 489 481 168.56      
3 E 489 481 168.53      
4 E 170 167 0.38      
4 E 170 167 0.38      

Unscaled Zero Point Vibrational Energy (zpe) 1030.9 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 1015.4 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 LSDA/6-31+G**
ABC
0.08452 0.08452 0.04722

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.723
Cl2 0.000 1.845 -0.213
Cl3 1.598 -0.922 -0.213
Cl4 -1.598 -0.922 -0.213

Atom - Atom Distances (Å)
  P1 Cl2 Cl3 Cl4
P12.06862.06862.0686
Cl22.06863.19513.1951
Cl32.06863.19513.1951
Cl42.06863.19513.1951

picture of Phosphorus trichloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 P1 Cl3 101.117 Cl2 P1 Cl4 101.117
Cl3 P1 Cl4 101.117
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.138      
2 Cl -0.046      
3 Cl -0.046      
4 Cl -0.046      


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 0.808 0.808
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -51.661 0.000 0.000
y 0.000 -51.661 0.000
z 0.000 0.000 -50.729
Traceless
 xyz
x -0.466 0.000 0.000
y 0.000 -0.466 0.000
z 0.000 0.000 0.932
Polar
3z2-r21.864
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.183 0.000 0.000
y 0.000 10.183 0.000
z 0.000 0.000 6.665


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000