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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-1719.763663
Energy at 298.15K-1719.764666
HF Energy-1719.213025
Nuclear repulsion energy339.589111
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 MP4/6-31G*
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 512 489        
2 A1 262 250        
3 E 185 176        
3 E 185 176        
4 E 511 488        
4 E 511 488        

Unscaled Zero Point Vibrational Energy (zpe) 1082.7 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1033.8 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 MP4/6-31G*
ABC
0.08468 0.08468 0.04736

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.726
Cl2 0.000 1.842 -0.213
Cl3 1.595 -0.921 -0.213
Cl4 -1.595 -0.921 -0.213
X5 0.000 0.000 1.726

Atom - Atom Distances (Å)
  P1 Cl2 Cl3 Cl4 X5
P12.06772.06772.06771.0000
Cl22.06773.19053.19052.6746
Cl32.06773.19053.19052.6746
Cl42.06773.19053.19052.6746
X51.00002.67462.67462.6746

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 100.980 Cl2 P1 Cl4 100.980
Cl2 P1 X5 117.017 Cl3 P1 Cl4 100.980
Cl3 P1 X5 117.017 Cl4 P1 X5 117.017
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability