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

using model chemistry: QCISD(T)/aug-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 QCISD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-3613.763056
Energy at 298.15K-3613.761587
HF Energy-3612.892010
Nuclear repulsion energy548.755547
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(T)/aug-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 421 407        
2 A1 197 190        
3 E 398 385        
3 E 398 385        
4 E 154 149        
4 E 154 149        

Unscaled Zero Point Vibrational Energy (zpe) 860.5 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 832.0 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(T)/aug-cc-pVTZ
ABC
0.07074 0.07074 0.04432

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.637
Cl2 0.000 1.904 -0.412
Cl3 1.649 -0.952 -0.412
Cl4 -1.649 -0.952 -0.412

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.17412.17412.1741
Cl22.17413.29813.2981
Cl32.17413.29813.2981
Cl42.17413.29813.2981

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 98.660 Cl2 As1 Cl4 98.660
Cl3 As1 Cl4 98.660
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability