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

using model chemistry: CCSD=FULL/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 CCSD=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-3611.553287
Energy at 298.15K-3611.551969
HF Energy-3610.695532
Nuclear repulsion energy556.918338
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 CCSD=FULL/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 457 431 22.41      
2 A1 210 197 3.40      
3 E 439 414 90.73      
3 E 439 414 90.73      
4 E 164 155 0.88      
4 E 164 155 0.88      

Unscaled Zero Point Vibrational Energy (zpe) 937.1 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 882.3 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 CCSD=FULL/6-31G(2df,p)
ABC
0.07288 0.07288 0.04557

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.625
Cl2 0.000 1.878 -0.404
Cl3 1.626 -0.939 -0.404
Cl4 -1.626 -0.939 -0.404

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.14162.14162.1416
Cl22.14163.25263.2526
Cl32.14163.25263.2526
Cl42.14163.25263.2526

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 98.819 Cl2 As1 Cl4 98.819
Cl3 As1 Cl4 98.819
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability