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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-1720.046189
Energy at 298.15K-1720.047290
HF Energy-1719.251739
Nuclear repulsion energy343.591842
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=FULL/6-31G(2df,p)
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 537 506 34.10      
2 A1 268 252 1.87      
3 E 534 503 148.47      
3 E 534 503 148.48      
4 E 193 181 0.37      
4 E 193 181 0.37      

Unscaled Zero Point Vibrational Energy (zpe) 1128.8 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 1062.9 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=FULL/6-31G(2df,p)
ABC
0.08675 0.08675 0.04879

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.734
Cl2 0.000 1.815 -0.216
Cl3 1.572 -0.907 -0.216
Cl4 -1.572 -0.907 -0.216

Atom - Atom Distances (Å)
  P1 Cl2 Cl3 Cl4
P12.04832.04832.0483
Cl22.04833.14343.1434
Cl32.04833.14343.1434
Cl42.04833.14343.1434

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 100.229 Cl2 P1 Cl4 100.229
Cl3 P1 Cl4 100.228
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability