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All results from a given calculation for AsCl3 (Arsenous trichloride)

using model chemistry: MP4=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-3613.930300
Energy at 298.15K 
HF Energy-3612.892087
Nuclear repulsion energy551.605153
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 MP4=FULL/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at MP4=FULL/aug-cc-pVTZ
ABC
0.07144 0.07144 0.04494

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.639
Cl2 0.000 1.891 -0.413
Cl3 1.638 -0.946 -0.413
Cl4 -1.638 -0.946 -0.413

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.16422.16422.1642
Cl22.16423.27543.2754
Cl32.16423.27543.2754
Cl42.16423.27543.2754

picture of Arsenous trichloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 As1 Cl3 98.353 Cl2 As1 Cl4 98.353
Cl3 As1 Cl4 98.353
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability