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All results from a given calculation for PCl (phosphorus chloride)

using model chemistry: HF/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
2 1 yes C*V 1Σ

State 1 (3Σ)

Jump to S2C1
Energy calculated at HF/aug-cc-pVTZ
 hartrees
Energy at 0K-800.271489
Energy at 298.15K-800.271753
Nuclear repulsion energy66.121192
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/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at HF/aug-cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (1Σ)

Jump to S1C1
Energy calculated at HF/aug-cc-pVTZ
 hartrees
Energy at 0K-800.202757
Energy at 298.15K-800.203034
Nuclear repulsion energy66.932306
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/aug-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 Σ 575 523 90.57      

Unscaled Zero Point Vibrational Energy (zpe) 287.4 cm-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 261.6 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 HF/aug-cc-pVTZ
B
0.25251

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 -1.071
Cl2 0.000 0.000 0.945

Atom - Atom Distances (Å)
  P1 Cl2
P12.0161
Cl22.0161

picture of phosphorus chloride state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.187      
2 Cl -0.187      


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 -0.520 0.520
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.224 0.000 0.000
y 0.000 -29.665 0.000
z 0.000 0.000 -25.223
Traceless
 xyz
x 4.220 0.000 0.000
y 0.000 -5.441 0.000
z 0.000 0.000 1.222
Polar
3z2-r22.444
x2-y26.441
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.636 0.000 0.000
y 0.000 5.530 0.000
z 0.000 0.000 7.671


<r2> (average value of r2) Å2
<r2> 48.652
(<r2>)1/2 6.975