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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-3613.265697
Energy at 298.15K-3613.264240
HF Energy-3612.750147
Nuclear repulsion energy546.803180
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 MP2/6-311G*
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 419 399 25.84      
2 A1 203 193 3.77      
3 E 396 376 107.48      
3 E 396 376 107.48      
4 E 161 153 1.03      
4 E 161 153 1.03      

Unscaled Zero Point Vibrational Energy (zpe) 867.5 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 824.4 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 MP2/6-311G*
ABC
0.07029 0.07029 0.04381

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.633
Cl2 0.000 1.915 -0.409
Cl3 1.659 -0.958 -0.409
Cl4 -1.659 -0.958 -0.409

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.18022.18022.1802
Cl22.18023.31713.3171
Cl32.18023.31713.3171
Cl42.18023.31713.3171

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 99.056 Cl2 As1 Cl4 99.056
Cl3 As1 Cl4 99.056
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability