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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-1719.703867
Energy at 298.15K-1719.704935
HF Energy-1719.213408
Nuclear repulsion energy341.536966
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 MP2/6-31G**
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 528 494 44.72      
2 A1 269 252 3.58      
3 E 525 492 162.17      
3 E 525 492 162.17      
4 E 189 177 0.64      
4 E 189 177 0.64      

Unscaled Zero Point Vibrational Energy (zpe) 1113.1 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 1042.4 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 MP2/6-31G**
ABC
0.08565 0.08565 0.04787

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.720
Cl2 0.000 1.832 -0.212
Cl3 1.587 -0.916 -0.212
Cl4 -1.587 -0.916 -0.212
X5 0.000 0.000 1.720

Atom - Atom Distances (Å)
  P1 Cl2 Cl3 Cl4 X5
P12.05542.05542.05541.0000
Cl22.05543.17333.17332.6623
Cl32.05543.17333.17332.6623
Cl42.05543.17333.17332.6623
X51.00002.66232.66232.6623

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 101.058 Cl2 P1 Cl4 101.058
Cl2 P1 X5 116.955 Cl3 P1 Cl4 101.058
Cl3 P1 X5 116.955 Cl4 P1 X5 116.955
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability