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

using model chemistry: CCD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCD/TZVP
 hartrees
Energy at 0K-3613.452548
Energy at 298.15K-3613.451116
HF Energy-3612.795024
Nuclear repulsion energy546.809490
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 CCD/TZVP
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 423 401 24.48      
2 A1 203 192 4.37      
3 E 404 383 95.50      
3 E 404 383 95.50      
4 E 160 151 1.12      
4 E 160 151 1.12      

Unscaled Zero Point Vibrational Energy (zpe) 876.5 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 830.9 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 CCD/TZVP
ABC
0.07029 0.07029 0.04381

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.633
Cl2 0.000 1.915 -0.409
Cl3 1.659 -0.958 -0.409
Cl4 -1.659 -0.958 -0.409

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.18022.18022.1802
Cl22.18023.31723.3172
Cl32.18023.31723.3172
Cl42.18023.31723.3172

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 99.063 Cl2 As1 Cl4 99.063
Cl3 As1 Cl4 99.063
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability