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

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-3613.431882
Energy at 298.15K-3613.430341
HF Energy-3612.770661
Nuclear repulsion energy540.765919
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(T)=FULL/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 407 396        
2 A1 189 183        
3 E 385 374        
3 E 385 374        
4 E 147 143        
4 E 147 143        

Unscaled Zero Point Vibrational Energy (zpe) 830.3 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 806.4 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(T)=FULL/aug-cc-pVDZ
ABC
0.06872 0.06872 0.04294

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.643
Cl2 0.000 1.934 -0.416
Cl3 1.675 -0.967 -0.416
Cl4 -1.675 -0.967 -0.416

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.20542.20542.2054
Cl22.20543.35053.3505
Cl32.20543.35053.3505
Cl42.20543.35053.3505

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 98.860 Cl2 As1 Cl4 98.860
Cl3 As1 Cl4 98.860
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability