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

using model chemistry: HF/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 HF/6-31+G**
 hartrees
Energy at 0K-3610.533704
Energy at 298.15K-3610.532406
HF Energy-3610.533704
Nuclear repulsion energy550.247139
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/6-31+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 449 406 33.58      
2 A1 221 200 5.74      
3 E 427 386 117.60      
3 E 427 386 117.60      
4 E 176 159 1.33      
4 E 176 159 1.33      

Unscaled Zero Point Vibrational Energy (zpe) 937.7 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 847.8 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/6-31+G**
ABC
0.07116 0.07116 0.04444

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.631
Cl2 0.000 1.902 -0.408
Cl3 1.647 -0.951 -0.408
Cl4 -1.647 -0.951 -0.408

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.16722.16722.1672
Cl22.16723.29373.2937
Cl32.16723.29373.2937
Cl42.16723.29373.2937

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 98.914 Cl2 As1 Cl4 98.914
Cl3 As1 Cl4 98.914
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.400      
2 Cl -0.133      
3 Cl -0.133      
4 Cl -0.133      


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 1.796 1.796
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -58.326 0.000 0.000
y 0.000 -58.326 0.000
z 0.000 0.000 -55.697
Traceless
 xyz
x -1.315 0.000 0.000
y 0.000 -1.315 0.000
z 0.000 0.000 2.629
Polar
3z2-r25.258
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 9.926 0.000 0.000
y 0.000 9.926 0.000
z 0.000 0.000 6.834


<r2> (average value of r2) Å2
<r2> 241.956
(<r2>)1/2 15.555