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

using model chemistry: MP4/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 MP4/cc-pVTZ
 hartrees
Energy at 0K-1720.175560
Energy at 298.15K-1720.176583
Nuclear repulsion energy340.691775
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 MP4/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 516 500        
2 A1 257 249        
3 E 508 493        
3 E 508 493        
4 E 185 180        
4 E 185 180        

Unscaled Zero Point Vibrational Energy (zpe) 1080.0 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1046.7 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 MP4/cc-pVTZ
ABC
0.08529 0.08529 0.04794

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.738
Cl2 0.000 1.831 -0.217
Cl3 1.586 -0.915 -0.217
Cl4 -1.586 -0.915 -0.217

Atom - Atom Distances (Å)
  P1 Cl2 Cl3 Cl4
P12.06522.06522.0652
Cl22.06523.17103.1710
Cl32.06523.17103.1710
Cl42.06523.17103.1710

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 100.301 Cl2 P1 Cl4 100.301
Cl3 P1 Cl4 100.301
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability