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

using model chemistry: HF/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at HF/daug-cc-pVTZ
 hartrees
Energy at 0K-1719.382492
Energy at 298.15K-1719.383650
HF Energy-1719.382492
Nuclear repulsion energy343.163339
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/daug-cc-pVTZ
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 544 492 36.91      
2 A1 281 254 2.14      
3 E 537 486 161.22      
3 E 537 486 161.22      
4 E 204 184 0.28      
4 E 204 184 0.28      

Unscaled Zero Point Vibrational Energy (zpe) 1152.9 cm-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 1042.9 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/daug-cc-pVTZ
ABC
0.08651 0.08651 0.04857

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.729
Cl2 0.000 1.819 -0.215
Cl3 1.575 -0.909 -0.215
Cl4 -1.575 -0.909 -0.215

Atom - Atom Distances (Å)
  P1 Cl2 Cl3 Cl4
P12.04932.04932.0493
Cl22.04933.15063.1506
Cl32.04933.15063.1506
Cl42.04933.15063.1506

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 100.474 Cl2 P1 Cl4 100.474
Cl3 P1 Cl4 100.474
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.690      
2 Cl -0.230      
3 Cl -0.230      
4 Cl -0.230      


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 0.639 0.639
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -51.162 0.000 0.000
y 0.000 -51.162 0.000
z 0.000 0.000 -50.843
Traceless
 xyz
x -0.159 0.000 0.000
y 0.000 -0.159 0.000
z 0.000 0.000 0.319
Polar
3z2-r20.637
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 10.633 0.000 0.000
y 0.000 10.633 0.000
z 0.000 0.000 7.917


<r2> (average value of r2) Å2
<r2> 210.960
(<r2>)1/2 14.524