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

using model chemistry: B2PLYP=FULLultrafine/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B2PLYP=FULLultrafine/6-311G**
 hartrees
Energy at 0K-3615.845537
Energy at 298.15K 
HF Energy-3615.515372
Nuclear repulsion energy542.254488
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 B2PLYP=FULLultrafine/6-311G**
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 405 405 24.02      
2 A1 192 192 3.18      
3 E 379 379 107.28      
3 E 379 379 107.28      
4 E 152 152 0.82      
4 E 152 152 0.83      

Unscaled Zero Point Vibrational Energy (zpe) 829.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 829.7 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 B2PLYP=FULLultrafine/6-311G**
ABC
0.06916 0.06916 0.04295

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.633
Cl2 0.000 1.934 -0.410
Cl3 1.675 -0.967 -0.410
Cl4 -1.675 -0.967 -0.410

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.19742.19742.1974
Cl22.19743.35023.3502
Cl32.19743.35023.3502
Cl42.19743.35023.3502

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 99.339 Cl2 As1 Cl4 99.339
Cl3 As1 Cl4 99.339
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability