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

using model chemistry: wB97X-D/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at wB97X-D/6-31+G**
 hartrees
Energy at 0K-3614.416654
Energy at 298.15K-3614.415225
HF Energy-3614.416654
Nuclear repulsion energy547.096283
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 wB97X-D/6-31+G**
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 431 411 27.32      
2 A1 202 193 3.63      
3 E 405 386 110.12      
3 E 405 386 110.14      
4 E 161 153 0.92      
4 E 161 153 0.92      

Unscaled Zero Point Vibrational Energy (zpe) 882.7 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 840.6 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 wB97X-D/6-31+G**
ABC
0.07039 0.07039 0.04377

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.629
Cl2 0.000 1.916 -0.407
Cl3 1.659 -0.958 -0.407
Cl4 -1.659 -0.958 -0.407

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.17832.17832.1783
Cl22.17833.31853.3185
Cl32.17833.31853.3185
Cl42.17833.31853.3185

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 99.231 Cl2 As1 Cl4 99.231
Cl3 As1 Cl4 99.231
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.281      
2 Cl -0.094      
3 Cl -0.094      
4 Cl -0.094      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.756 1.756
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -57.356 0.000 0.000
y 0.000 -57.356 0.000
z 0.000 0.000 -54.534
Traceless
 xyz
x -1.411 0.000 0.000
y 0.000 -1.411 0.000
z 0.000 0.000 2.823
Polar
3z2-r25.645
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.466 0.000 0.000
y 0.000 10.464 0.001
z 0.000 0.001 7.196


<r2> (average value of r2) Å2
<r2> 243.977
(<r2>)1/2 15.620