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

using model chemistry: QCISD/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 QCISD/6-311G**
 hartrees
Energy at 0K-3613.307064
Energy at 298.15K-3613.305598
HF Energy-3612.749980
Nuclear repulsion energy545.073011
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 QCISD/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 413 394 24.27      
2 A1 201 192 3.94      
3 E 393 375 99.01      
3 E 393 375 99.01      
4 E 159 152 1.06      
4 E 159 152 1.06      

Unscaled Zero Point Vibrational Energy (zpe) 859.2 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 819.8 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 QCISD/6-311G**
ABC
0.06982 0.06982 0.04362

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.638
Cl2 0.000 1.919 -0.413
Cl3 1.662 -0.960 -0.413
Cl4 -1.662 -0.960 -0.413

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.18792.18792.1879
Cl22.18793.32443.3244
Cl32.18793.32443.3244
Cl42.18793.32443.3244

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 98.880 Cl2 As1 Cl4 98.880
Cl3 As1 Cl4 98.880
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability