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

using model chemistry: HSEh1PBE/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at HSEh1PBE/STO-3G
 hartrees
Energy at 0K-3575.696302
Energy at 298.15K-3575.694761
HF Energy-3575.696302
Nuclear repulsion energy540.287817
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 HSEh1PBE/STO-3G
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 461 407 14.95      
2 A1 202 179 11.00      
3 E 444 392 45.25      
3 E 444 392 45.25      
4 E 157 139 2.46      
4 E 157 139 2.46      

Unscaled Zero Point Vibrational Energy (zpe) 932.6 cm-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 823.6 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 HSEh1PBE/STO-3G
ABC
0.06843 0.06843 0.04351

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.666
Cl2 0.000 1.922 -0.431
Cl3 1.664 -0.961 -0.431
Cl4 -1.664 -0.961 -0.431

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.21302.21302.2130
Cl22.21303.32853.3285
Cl32.21303.32853.3285
Cl42.21303.32853.3285

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 97.537 Cl2 As1 Cl4 97.537
Cl3 As1 Cl4 97.537
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.698      
2 Cl -0.233      
3 Cl -0.233      
4 Cl -0.233      


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 2.312 2.312
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -55.418 0.000 0.000
y 0.000 -55.418 0.000
z 0.000 0.000 -51.095
Traceless
 xyz
x -2.162 0.000 0.000
y 0.000 -2.162 0.000
z 0.000 0.000 4.323
Polar
3z2-r28.647
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 5.658 0.000 0.000
y 0.000 5.657 0.000
z 0.000 0.000 2.422


<r2> (average value of r2) Å2
<r2> 246.184
(<r2>)1/2 15.690