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

using model chemistry: MP2/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/CEP-121G
 hartrees
Energy at 0K-50.271087
Energy at 298.15K-50.269296
HF Energy-50.088675
Nuclear repulsion energy45.656716
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 MP2/CEP-121G
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 354 345 19.01      
2 A1 159 155 8.02      
3 E 346 338 65.65      
3 E 346 338 65.65      
4 E 126 123 1.83      
4 E 126 123 1.83      

Unscaled Zero Point Vibrational Energy (zpe) 728.2 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 710.8 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 MP2/CEP-121G
ABC
0.06146 0.06146 0.03788

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.661
Cl2 0.000 2.060 -0.428
Cl3 1.784 -1.030 -0.428
Cl4 -1.784 -1.030 -0.428

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.32962.32962.3296
Cl22.32963.56743.5674
Cl32.32963.56743.5674
Cl42.32963.56743.5674

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 99.936 Cl2 As1 Cl4 99.936
Cl3 As1 Cl4 99.936
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability