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

using model chemistry: MP2/CEP-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 MP2/CEP-31G
 hartrees
Energy at 0K-50.237645
Energy at 298.15K-50.235838
HF Energy-50.082691
Nuclear repulsion energy45.741228
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-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 351 339 18.86      
2 A1 162 156 7.76      
3 E 343 332 64.54      
3 E 343 332 64.54      
4 E 129 125 1.73      
4 E 129 125 1.73      

Unscaled Zero Point Vibrational Energy (zpe) 728.4 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 703.9 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 MP2/CEP-31G
ABC
0.06162 0.06162 0.03808

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.664
Cl2 0.000 2.054 -0.429
Cl3 1.779 -1.027 -0.429
Cl4 -1.779 -1.027 -0.429

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.32702.32702.3270
Cl22.32703.55803.5580
Cl32.32703.55803.5580
Cl42.32703.55803.5580

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 99.726 Cl2 As1 Cl4 99.726
Cl3 As1 Cl4 99.726
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability