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

using model chemistry: CID/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 CID/3-21G
 hartrees
Energy at 0K-3595.596402
Energy at 298.15K-3595.594625
HF Energy-3595.395163
Nuclear repulsion energy514.327988
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 CID/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 360 335 20.31      
2 A1 162 151 8.35      
3 E 353 329 55.09      
3 E 353 329 55.09      
4 E 126 118 2.28      
4 E 126 118 2.28      

Unscaled Zero Point Vibrational Energy (zpe) 739.9 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 689.3 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 CID/3-21G
ABC
0.06224 0.06224 0.03857

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.664
Cl2 0.000 2.041 -0.430
Cl3 1.768 -1.021 -0.430
Cl4 -1.768 -1.021 -0.430

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.31592.31592.3159
Cl22.31593.53543.5354
Cl32.31593.53543.5354
Cl42.31593.53543.5354

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 99.506 Cl2 As1 Cl4 99.506
Cl3 As1 Cl4 99.506
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability