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: CCSD(T)/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD(T)/6-31G**
 hartrees
Energy at 0K-3611.057898
Energy at 298.15K-3611.056479
HF Energy-3610.511882
Nuclear repulsion energy544.310562
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 CCSD(T)/6-31G**
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 422 401        
2 A1 206 196        
3 E 403 383        
3 E 403 382        
4 E 167 158        
4 E 167 158        

Unscaled Zero Point Vibrational Energy (zpe) 884.4 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 838.9 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 CCSD(T)/6-31G**
ABC
0.06956 0.06956 0.04376

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.648
Cl2 0.000 1.916 -0.419
Cl3 1.659 -0.958 -0.419
Cl4 -1.659 -0.958 -0.419

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.19332.19332.1933
Cl22.19333.31893.3189
Cl32.19333.31893.3189
Cl42.19333.31893.3189

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 98.334 Cl2 As1 Cl4 98.334
Cl3 As1 Cl4 98.334
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability