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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-3611.057104
Energy at 298.15K-3611.055674
HF Energy-3610.511868
Nuclear repulsion energy544.210727
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 MP4/6-31G*
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 422 403        
2 A1 206 197        
3 E 403 385        
3 E 403 385        
4 E 167 159        
4 E 167 159        

Unscaled Zero Point Vibrational Energy (zpe) 883.8 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 843.9 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 MP4/6-31G*
ABC
0.06954 0.06954 0.04372

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.647
Cl2 0.000 1.917 -0.419
Cl3 1.660 -0.959 -0.419
Cl4 -1.660 -0.959 -0.419

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.19342.19342.1934
Cl22.19343.32043.3204
Cl32.19343.32043.3204
Cl42.19343.32043.3204

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 98.384 Cl2 As1 Cl4 98.384
Cl3 As1 Cl4 98.384
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability