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

using model chemistry: MP4/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 MP4/cc-pVTZ
 hartrees
Energy at 0K-3613.737503
Energy at 298.15K-3613.736049
HF Energy-3612.889682
Nuclear repulsion energy549.106474
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/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 423 410        
2 A1 198 192        
3 E 404 391        
3 E 404 391        
4 E 154 150        
4 E 154 149        

Unscaled Zero Point Vibrational Energy (zpe) 868.3 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 841.6 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/cc-pVTZ
ABC
0.07088 0.07088 0.04418

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.630
Cl2 0.000 1.907 -0.408
Cl3 1.652 -0.954 -0.408
Cl4 -1.652 -0.954 -0.408

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.17112.17112.1711
Cl22.17113.30313.3031
Cl32.17113.30313.3031
Cl42.17113.30313.3031

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 99.054 Cl2 As1 Cl4 99.054
Cl3 As1 Cl4 99.054
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability