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

using model chemistry: MP2=FULL/3-21G*

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=FULL/3-21G*
 hartrees
Energy at 0K-3596.494870
Energy at 298.15K-3596.493525
HF Energy-3595.935748
Nuclear repulsion energy549.953746
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=FULL/3-21G*
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 446 423 26.48      
2 A1 208 197 4.33      
3 E 428 406 97.57      
3 E 428 406 97.57      
4 E 168 159 1.23      
4 E 168 159 1.23      

Unscaled Zero Point Vibrational Energy (zpe) 923.1 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 875.1 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 MP2=FULL/3-21G*
ABC
0.07103 0.07103 0.04461

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.639
Cl2 0.000 1.898 -0.413
Cl3 1.644 -0.949 -0.413
Cl4 -1.644 -0.949 -0.413

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.17022.17022.1702
Cl22.17023.28733.2873
Cl32.17023.28733.2873
Cl42.17023.28733.2873

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 98.470 Cl2 As1 Cl4 98.470
Cl3 As1 Cl4 98.470
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability