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

using model chemistry: B3PW91/6-31+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 B3PW91/6-31+G**
 hartrees
Energy at 0K-1721.793742
Energy at 298.15K-1721.794689
Nuclear repulsion energy338.215677
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 B3PW91/6-31+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 502 482 37.90      
2 A1 254 244 2.11      
3 E 488 469 170.29      
3 E 488 469 170.29      
4 E 179 172 0.37      
4 E 179 172 0.37      

Unscaled Zero Point Vibrational Energy (zpe) 1045.5 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 1003.8 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 B3PW91/6-31+G**
ABC
0.08398 0.08398 0.04689

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.724
Cl2 0.000 1.851 -0.213
Cl3 1.603 -0.926 -0.213
Cl4 -1.603 -0.926 -0.213
X5 0.000 0.000 1.724

Atom - Atom Distances (Å)
  P1 Cl2 Cl3 Cl4 X5
P12.07472.07472.07471.0000
Cl22.07473.20633.20632.6791
Cl32.07473.20633.20632.6791
Cl42.07473.20633.20632.6791
X51.00002.67912.67912.6791

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 101.200 Cl2 P1 Cl4 101.200
Cl2 P1 X5 116.839 Cl3 P1 Cl4 101.200
Cl3 P1 X5 116.839 Cl4 P1 X5 116.839
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.183      
2 Cl -0.061      
3 Cl -0.061      
4 Cl -0.061      


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 0.923 0.923
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -51.722 0.000 0.000
y 0.000 -51.722 0.000
z 0.000 0.000 -50.491
Traceless
 xyz
x -0.616 0.000 0.000
y 0.000 -0.616 0.000
z 0.000 0.000 1.231
Polar
3z2-r22.463
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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 216.988
(<r2>)1/2 14.731