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

using model chemistry: CCSD(T)/aug-cc-pVDZ

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)/aug-cc-pVDZ
 hartrees
Energy at 0K-3613.400100
Energy at 298.15K-3613.398554
HF Energy-3612.770537
Nuclear repulsion energy540.180132
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)/aug-cc-pVDZ
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 406 391        
2 A1 188 181        
3 E 384 370        
3 E 384 370        
4 E 147 142        
4 E 147 142        

Unscaled Zero Point Vibrational Energy (zpe) 828.0 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 797.0 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 CCSD(T)/aug-cc-pVDZ
ABC
0.06857 0.06857 0.04283

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.643
Cl2 0.000 1.937 -0.416
Cl3 1.677 -0.968 -0.416
Cl4 -1.677 -0.968 -0.416

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.20762.20762.2076
Cl22.20763.35493.3549
Cl32.20763.35493.3549
Cl42.20763.35493.3549

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 98.901 Cl2 As1 Cl4 98.901
Cl3 As1 Cl4 98.901
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability