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

using model chemistry: CCD/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 CCD/6-311G*
 hartrees
Energy at 0K-3613.301484
Energy at 298.15K-3613.300032
HF Energy-3612.750098
Nuclear repulsion energy546.229192
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/6-311G*
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 418 399 25.30      
2 A1 204 195 4.18      
3 E 397 380 99.14      
3 E 397 380 99.14      
4 E 161 154 1.11      
4 E 161 154 1.11      

Unscaled Zero Point Vibrational Energy (zpe) 869.5 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 830.4 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/6-311G*
ABC
0.07011 0.07011 0.04383

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.637
Cl2 0.000 1.915 -0.412
Cl3 1.658 -0.957 -0.412
Cl4 -1.658 -0.957 -0.412

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.18352.18352.1835
Cl22.18353.31633.3163
Cl32.18353.31633.3163
Cl42.18353.31633.3163

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 98.825 Cl2 As1 Cl4 98.825
Cl3 As1 Cl4 98.825
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability