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

using model chemistry: B3PW91/6-31+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 B3PW91/6-31+G**
 hartrees
Energy at 0K-3614.273483
Energy at 298.15K-3614.271996
HF Energy-3614.273483
Nuclear repulsion energy544.332611
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 B3PW91/6-31+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 420 404 23.51      
2 A1 195 187 3.08      
3 E 395 379 106.58      
3 E 395 379 106.58      
4 E 155 149 0.77      
4 E 155 149 0.78      

Unscaled Zero Point Vibrational Energy (zpe) 858.0 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 823.7 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 B3PW91/6-31+G**
ABC
0.06971 0.06971 0.04318

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.627
Cl2 0.000 1.929 -0.406
Cl3 1.671 -0.965 -0.406
Cl4 -1.671 -0.965 -0.406

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.18812.18812.1881
Cl22.18813.34133.3413
Cl32.18813.34133.3413
Cl42.18813.34133.3413

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 99.549 Cl2 As1 Cl4 99.549
Cl3 As1 Cl4 99.549
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.242      
2 Cl -0.081      
3 Cl -0.081      
4 Cl -0.081      


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 1.691 1.691
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -57.228 0.000 0.000
y 0.000 -57.228 0.000
z 0.000 0.000 -54.383
Traceless
 xyz
x -1.422 0.000 0.000
y 0.000 -1.422 0.000
z 0.000 0.000 2.845
Polar
3z2-r25.689
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 10.711 0.000 0.000
y 0.000 10.711 0.000
z 0.000 0.000 7.216


<r2> (average value of r2) Å2
<r2> 246.308
(<r2>)1/2 15.694