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

using model chemistry: mPW1PW91/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at mPW1PW91/6-311G**
 hartrees
Energy at 0K-3616.789596
Energy at 298.15K-3616.788094
HF Energy-3616.789596
Nuclear repulsion energy545.225328
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 mPW1PW91/6-311G**
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 415 397 25.17      
2 A1 196 187 3.27      
3 E 387 370 110.04      
3 E 387 370 110.04      
4 E 154 147 0.83      
4 E 154 147 0.83      

Unscaled Zero Point Vibrational Energy (zpe) 845.9 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 809.3 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 mPW1PW91/6-311G**
ABC
0.06992 0.06992 0.04343

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.630
Cl2 0.000 1.923 -0.408
Cl3 1.666 -0.962 -0.408
Cl4 -1.666 -0.962 -0.408

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.18552.18552.1855
Cl22.18553.33163.3316
Cl32.18553.33163.3316
Cl42.18553.33163.3316

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 99.319 Cl2 As1 Cl4 99.319
Cl3 As1 Cl4 99.320
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.498      
2 Cl -0.166      
3 Cl -0.166      
4 Cl -0.166      


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 1.865 1.865
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -57.877 0.000 0.000
y 0.000 -57.877 0.000
z 0.000 0.000 -54.679
Traceless
 xyz
x -1.599 0.000 0.000
y 0.000 -1.599 0.000
z 0.000 0.000 3.198
Polar
3z2-r26.397
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 9.903 0.000 0.000
y 0.000 9.902 0.000
z 0.000 0.000 6.372


<r2> (average value of r2) Å2
<r2> 245.740
(<r2>)1/2 15.676