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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-1711.858676
Energy at 298.15K-1711.859767
HF Energy-1711.356850
Nuclear repulsion energy344.101106
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 MP2/3-21G*
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 529 504 44.67      
2 A1 274 261 3.65      
3 E 518 493 156.80      
3 E 518 493 156.80      
4 E 198 188 0.71      
4 E 198 188 0.71      

Unscaled Zero Point Vibrational Energy (zpe) 1118.2 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 1063.8 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 MP2/3-21G*
ABC
0.08697 0.08697 0.04872

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.722
Cl2 0.000 1.816 -0.212
Cl3 1.573 -0.908 -0.212
Cl4 -1.573 -0.908 -0.212
X5 0.000 0.000 1.722

Atom - Atom Distances (Å)
  P1 Cl2 Cl3 Cl4 X5
P12.04212.04212.04211.0000
Cl22.04213.14553.14552.6528
Cl32.04213.14553.14552.6528
Cl42.04213.14553.14552.6528
X51.00002.65282.65282.6528

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 100.739 Cl2 P1 Cl4 100.739
Cl2 P1 X5 117.212 Cl3 P1 Cl4 100.739
Cl3 P1 X5 117.212 Cl4 P1 X5 117.212
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability