return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-1719.878630
Energy at 298.15K-1719.879608
Nuclear repulsion energy337.127268
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/aug-cc-pVDZ
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 509 488 27.87      
2 A1 251 241 1.26      
3 E 493 473 146.80      
3 E 493 473 146.80      
4 E 182 175 0.20      
4 E 182 175 0.20      

Unscaled Zero Point Vibrational Energy (zpe) 1055.0 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 1011.7 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/aug-cc-pVDZ
ABC
0.08353 0.08353 0.04709

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.754
Cl2 0.000 1.847 -0.222
Cl3 1.600 -0.924 -0.222
Cl4 -1.600 -0.924 -0.222
X5 0.000 0.000 1.754

Atom - Atom Distances (Å)
  P1 Cl2 Cl3 Cl4 X5
P12.08952.08952.08951.0000
Cl22.08953.19973.19972.7053
Cl32.08953.19973.19972.7053
Cl42.08953.19973.19972.7053
X51.00002.70532.70532.7053

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 99.932 Cl2 P1 Cl4 99.932
Cl2 P1 X5 117.857 Cl3 P1 Cl4 99.932
Cl3 P1 X5 117.857 Cl4 P1 X5 117.857
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability