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

using model chemistry: BLYP/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at BLYP/cc-pVDZ
 hartrees
Energy at 0K-3616.590825
Energy at 298.15K-3616.589112
HF Energy-3616.590825
Nuclear repulsion energy529.595268
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 BLYP/cc-pVDZ
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 380 380 17.41      
2 A1 169 169 2.54      
3 E 357 357 91.03      
3 E 357 357 91.02      
4 E 132 132 0.51      
4 E 132 132 0.51      

Unscaled Zero Point Vibrational Energy (zpe) 762.8 cm-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 764.1 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 BLYP/cc-pVDZ
ABC
0.06612 0.06612 0.04038

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.624
Cl2 0.000 1.995 -0.404
Cl3 1.728 -0.997 -0.404
Cl4 -1.728 -0.997 -0.404

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.24442.24442.2444
Cl22.24443.45543.4554
Cl32.24443.45543.4554
Cl42.24443.45543.4554

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 100.671 Cl2 As1 Cl4 100.671
Cl3 As1 Cl4 100.671
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.594      
2 Cl -0.198      
3 Cl -0.198      
4 Cl -0.198      


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 1.862 1.862
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -56.856 0.000 0.000
y 0.000 -56.856 0.000
z 0.000 0.000 -53.515
Traceless
 xyz
x -1.671 0.000 0.000
y 0.000 -1.671 0.000
z 0.000 0.000 3.341
Polar
3z2-r26.683
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 10.242 0.000 0.000
y 0.000 10.241 0.001
z 0.000 0.001 6.070


<r2> (average value of r2) Å2
<r2> 258.975
(<r2>)1/2 16.093