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

using model chemistry: MP2=FULL/3-21G

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=FULL/3-21G
 hartrees
Energy at 0K-3595.614833
Energy at 298.15K-3595.613001
HF Energy-3595.394418
Nuclear repulsion energy511.443253
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=FULL/3-21G
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 351 335 19.00      
2 A1 156 149 7.66      
3 E 345 329 59.89      
3 E 345 329 59.89      
4 E 121 115 2.12      
4 E 121 115 2.12      

Unscaled Zero Point Vibrational Energy (zpe) 719.1 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 686.6 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 MP2=FULL/3-21G
ABC
0.06160 0.06160 0.03789

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.657
Cl2 0.000 2.059 -0.425
Cl3 1.783 -1.030 -0.425
Cl4 -1.783 -1.030 -0.425

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.32652.32652.3265
Cl22.32653.56683.5668
Cl32.32653.56683.5668
Cl42.32653.56683.5668

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 100.095 Cl2 As1 Cl4 100.095
Cl3 As1 Cl4 100.095
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability