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

using model chemistry: CCSD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-3613.697220
Energy at 298.15K-3613.695810
HF Energy-3612.889766
Nuclear repulsion energy550.748276
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/cc-pVTZ
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 432 407 22.57      
2 A1 203 191 3.33      
3 E 411 387 94.25      
3 E 411 387 94.25      
4 E 158 149 0.84      
4 E 158 149 0.84      

Unscaled Zero Point Vibrational Energy (zpe) 887.3 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 835.2 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 CCSD/cc-pVTZ
ABC
0.07129 0.07129 0.04449

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.630
Cl2 0.000 1.900 -0.407
Cl3 1.646 -0.950 -0.407
Cl4 -1.646 -0.950 -0.407

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.16502.16502.1650
Cl22.16503.29163.2916
Cl32.16503.29163.2916
Cl42.16503.29163.2916

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 98.960 Cl2 As1 Cl4 98.960
Cl3 As1 Cl4 98.960
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability