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

using model chemistry: CCD/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 CCD/3-21G*
 hartrees
Energy at 0K-3596.484612
Energy at 298.15K-3596.483264
HF Energy-3595.935692
Nuclear repulsion energy548.781737
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 CCD/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 443 424 25.98      
2 A1 209 200 4.74      
3 E 427 408 91.09      
3 E 427 408 91.09      
4 E 168 161 1.31      
4 E 168 161 1.31      

Unscaled Zero Point Vibrational Energy (zpe) 921.0 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 881.0 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 CCD/3-21G*
ABC
0.07070 0.07070 0.04451

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.643
Cl2 0.000 1.900 -0.416
Cl3 1.646 -0.950 -0.416
Cl4 -1.646 -0.950 -0.416

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.17552.17552.1755
Cl22.17553.29113.2911
Cl32.17553.29113.2911
Cl42.17553.29113.2911

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 98.294 Cl2 As1 Cl4 98.294
Cl3 As1 Cl4 98.294
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability