return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CBS-Q
 hartrees
Energy at 0K-3613.926321
Energy at 298.15K-3613.919824
HF Energy-3610.498762
Nuclear repulsion energy549.324221
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 CBS-Q
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 446 446 34.54      
2 A1 225 225 5.53      
3 E 423 423 114.36      
3 E 423 423 114.37      
4 E 182 182 1.28      
4 E 182 182 1.28      

Unscaled Zero Point Vibrational Energy (zpe) 940.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 940.3 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 CBS-Q
ABC
0.07035 0.07035 0.04421

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.642
Cl2 0.000 1.900 -0.415
Cl3 1.645 -0.950 -0.415
Cl4 -1.645 -0.950 -0.415

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.17412.17412.1741
Cl22.17413.29023.2902
Cl32.17413.29023.2902
Cl42.17413.29023.2902

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 98.344 Cl2 As1 Cl4 98.344
Cl3 As1 Cl4 98.344
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability