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

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-3596.405596
Energy at 298.15K-3596.404295
HF Energy-3595.935764
Nuclear repulsion energy550.795367
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 CID/3-21G*
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 454 422 29.97      
2 A1 214 200 5.34      
3 E 435 405 101.42      
3 E 435 405 101.43      
4 E 173 161 1.41      
4 E 173 161 1.41      

Unscaled Zero Point Vibrational Energy (zpe) 942.6 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 877.0 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 CID/3-21G*
ABC
0.07122 0.07122 0.04484

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.641
Cl2 0.000 1.893 -0.415
Cl3 1.639 -0.947 -0.415
Cl4 -1.639 -0.947 -0.415

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.16762.16762.1676
Cl22.16763.27883.2788
Cl32.16763.27883.2788
Cl42.16763.27883.2788

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 98.282 Cl2 As1 Cl4 98.282
Cl3 As1 Cl4 98.282
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability