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

using model chemistry: CCD/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 CCD/6-31G**
 hartrees
Energy at 0K-3611.037984
Energy at 298.15K-3611.036615
HF Energy-3610.512201
Nuclear repulsion energy546.559419
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 CCD/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 432 405 25.20      
2 A1 212 199 4.08      
3 E 413 387 91.82      
3 E 413 387 91.82      
4 E 172 161 1.10      
4 E 172 161 1.10      

Unscaled Zero Point Vibrational Energy (zpe) 906.4 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 849.9 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 CCD/6-31G**
ABC
0.07012 0.07012 0.04419

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.647
Cl2 0.000 1.907 -0.419
Cl3 1.651 -0.953 -0.419
Cl4 -1.651 -0.953 -0.419

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.18472.18472.1847
Cl22.18473.30283.3028
Cl32.18473.30283.3028
Cl42.18473.30283.3028

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 98.206 Cl2 As1 Cl4 98.206
Cl3 As1 Cl4 98.206
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability