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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-1719.764590
Energy at 298.15K-1719.765597
HF Energy-1719.213051
Nuclear repulsion energy 
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 CCSD(T)/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 513 494        
2 A1 263 253        
3 E 512 493        
3 E 512 493        
4 E 185 178        
4 E 185 178        

Unscaled Zero Point Vibrational Energy (zpe) 1085.2 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 1044.1 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 CCSD(T)/6-31G*
ABC
0.08474 0.08474 0.04740

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/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 1.841 -0.214
Cl3 1.594 -0.921 -0.214
Cl4 -1.594 -0.921 -0.214
X5 0.000 0.000 1.726

Atom - Atom Distances (Å)
  P1 Cl2 Cl3 Cl4 X5
P12.06722.06722.06721.0000
Cl22.06723.18893.18892.6746
Cl32.06723.18893.18892.6746
Cl42.06723.18893.18892.6746
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 100.944 Cl2 P1 Cl4 100.944
Cl2 P1 X5 117.047 Cl3 P1 Cl4 100.944
Cl3 P1 X5 117.047 Cl4 P1 X5 117.047
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability