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

using model chemistry: PBEPBE/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 PBEPBE/6-31+G**
 hartrees
Energy at 0K-1721.232224
Energy at 298.15K-1721.233053
Nuclear repulsion energy334.405776
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 PBEPBE/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 478 473 31.92      
2 A1 239 236 1.39      
3 E 461 456 167.83      
3 E 461 456 167.85      
4 E 168 166 0.21      
4 E 168 166 0.21      

Unscaled Zero Point Vibrational Energy (zpe) 987.8 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 976.6 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 PBEPBE/6-31+G**
ABC
0.08208 0.08208 0.04573

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.725
Cl2 0.000 1.875 -0.213
Cl3 1.623 -0.937 -0.213
Cl4 -1.623 -0.937 -0.213
X5 0.000 0.000 1.725

Atom - Atom Distances (Å)
  P1 Cl2 Cl3 Cl4 X5
P12.09652.09652.09651.0000
Cl22.09653.24673.24672.6968
Cl32.09653.24673.24672.6968
Cl42.09653.24673.24672.6968
X51.00002.69682.69682.6968

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 101.489 Cl2 P1 Cl4 101.489
Cl2 P1 X5 116.604 Cl3 P1 Cl4 101.489
Cl3 P1 X5 116.604 Cl4 P1 X5 116.604
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.137      
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 0.909 0.909
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.453 0.000 0.000
y 0.000 10.453 0.000
z 0.000 0.000 6.703


<r2> (average value of r2) Å2
<r2> 221.631
(<r2>)1/2 14.887