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

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-50.538252
Energy at 298.15K-50.538833
HF Energy-50.346554
Nuclear repulsion energy46.912438
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/CEP-121G
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 415 405 31.10      
2 A1 198 193 4.55      
3 E 424 414 99.44      
3 E 424 414 99.44      
4 E 141 138 1.04      
4 E 141 138 1.04      

Unscaled Zero Point Vibrational Energy (zpe) 871.6 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 850.6 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/CEP-121G
ABC
0.07094 0.07094 0.03973

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.797
Cl2 0.000 2.011 -0.234
Cl3 1.742 -1.006 -0.234
Cl4 -1.742 -1.006 -0.234
X5 0.000 0.000 1.797

Atom - Atom Distances (Å)
  P1 Cl2 Cl3 Cl4 X5
P12.26032.26032.26031.0000
Cl22.26033.48353.48352.8587
Cl32.26033.48353.48352.8587
Cl42.26033.48353.48352.8587
X51.00002.85872.85872.8587

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 100.811 Cl2 P1 Cl4 100.811
Cl2 P1 X5 117.154 Cl3 P1 Cl4 100.811
Cl3 P1 X5 117.154 Cl4 P1 X5 117.154
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability