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

using model chemistry: HF/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at HF/6-31G(2df,p)
 hartrees
Energy at 0K-3610.695550
Energy at 298.15K-3610.694298
HF Energy-3610.695550
Nuclear repulsion energy555.946294
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 HF/6-31G(2df,p)
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 466 422 29.27      
2 A1 222 201 4.63      
3 E 444 402 108.20      
3 E 444 402 108.20      
4 E 175 158 1.02      
4 E 175 158 1.02      

Unscaled Zero Point Vibrational Energy (zpe) 962.6 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 871.6 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 HF/6-31G(2df,p)
ABC
0.07265 0.07265 0.04531

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.623
Cl2 0.000 1.883 -0.403
Cl3 1.631 -0.942 -0.403
Cl4 -1.631 -0.942 -0.403

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.14452.14452.1445
Cl22.14453.26193.2619
Cl32.14453.26193.2619
Cl42.14453.26193.2619

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 99.020 Cl2 As1 Cl4 99.020
Cl3 As1 Cl4 99.020
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.776      
2 Cl -0.259      
3 Cl -0.259      
4 Cl -0.259      


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 1.385 1.385
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -56.957 0.000 0.000
y 0.000 -56.957 0.000
z 0.000 0.000 -55.153
Traceless
 xyz
x -0.902 0.000 0.000
y 0.000 -0.902 0.000
z 0.000 0.000 1.804
Polar
3z2-r23.608
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 9.996 0.000 0.000
y 0.000 9.996 0.000
z 0.000 0.000 7.148


<r2> (average value of r2) Å2
<r2> 237.162
(<r2>)1/2 15.400