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

using model chemistry: QCISD/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 QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-3611.400884
Energy at 298.15K-3611.399535
HF Energy-3610.695408
Nuclear repulsion energy553.239541
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 QCISD/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 450 427 22.29      
2 A1 206 195 3.38      
3 E 433 410 90.48      
3 E 433 410 90.48      
4 E 162 153 0.86      
4 E 162 153 0.86      

Unscaled Zero Point Vibrational Energy (zpe) 922.8 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 874.2 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 QCISD/6-31G(2df,p)
ABC
0.07193 0.07193 0.04495

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.629
Cl2 0.000 1.891 -0.407
Cl3 1.637 -0.945 -0.407
Cl4 -1.637 -0.945 -0.407

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.15572.15572.1557
Cl22.15573.27493.2749
Cl32.15573.27493.2749
Cl42.15573.27493.2749

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 98.856 Cl2 As1 Cl4 98.856
Cl3 As1 Cl4 98.856
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability