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

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-3613.323912
Energy at 298.15K-3613.322407
HF Energy-3612.749750
Nuclear repulsion energy543.435163
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 MP4/6-311G**
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 406 393        
2 A1 197 191        
3 E 386 374        
3 E 386 374        
4 E 156 151        
4 E 156 151        

Unscaled Zero Point Vibrational Energy (zpe) 842.8 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 817.3 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 MP4/6-311G**
ABC
0.06942 0.06942 0.04328

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.637
Cl2 0.000 1.927 -0.412
Cl3 1.669 -0.963 -0.412
Cl4 -1.669 -0.963 -0.412

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.19392.19392.1939
Cl22.19393.33743.3374
Cl32.19393.33743.3374
Cl42.19393.33743.3374

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 99.038 Cl2 As1 Cl4 99.038
Cl3 As1 Cl4 99.038
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability