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

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31+G**
 hartrees
Energy at 0K-1721.432848
Energy at 298.15K-1721.433825
HF Energy-1721.432848
Nuclear repulsion energy339.449445
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 HSEh1PBE/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 509 486 38.79      
2 A1 258 246 2.29      
3 E 497 475 170.39      
3 E 497 475 170.35      
4 E 182 173 0.44      
4 E 182 173 0.44      

Unscaled Zero Point Vibrational Energy (zpe) 1061.7 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1013.7 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 HSEh1PBE/6-31+G**
ABC
0.08460 0.08460 0.04729

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.724
Cl2 0.000 1.843 -0.213
Cl3 1.596 -0.922 -0.213
Cl4 -1.596 -0.922 -0.213

Atom - Atom Distances (Å)
  P1 Cl2 Cl3 Cl4
P12.06802.06802.0680
Cl22.06803.19293.1929
Cl32.06803.19293.1929
Cl42.06803.19293.1929

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 101.068 Cl2 P1 Cl4 101.068
Cl3 P1 Cl4 101.068
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.193      
2 Cl -0.064      
3 Cl -0.064      
4 Cl -0.064      


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 0.903 0.903
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -51.810 0.000 0.000
y 0.000 -51.810 0.000
z 0.000 0.000 -50.687
Traceless
 xyz
x -0.562 0.000 0.000
y 0.000 -0.562 0.000
z 0.000 0.000 1.124
Polar
3z2-r22.248
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 9.690 0.000 0.000
y 0.000 9.689 -0.000
z 0.000 -0.000 6.368


<r2> (average value of r2) Å2
<r2> 215.617
(<r2>)1/2 14.684