return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: wB97X-D/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 wB97X-D/STO-3G
 hartrees
Energy at 0K-3576.318562
Energy at 298.15K-3576.317046
HF Energy-3576.318562
Nuclear repulsion energy541.282964
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 wB97X-D/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 460 460 14.05      
2 A1 210 210 12.15      
3 E 443 443 40.84      
3 E 443 443 40.70      
4 E 163 163 2.66      
4 E 163 163 2.66      

Unscaled Zero Point Vibrational Energy (zpe) 940.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 940.9 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 wB97X-D/STO-3G
ABC
0.06868 0.06868 0.04369

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/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 1.918 -0.431
Cl3 1.661 -0.959 -0.431
Cl4 -1.661 -0.959 -0.431

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.20902.20902.2090
Cl22.20903.32173.3217
Cl32.20903.32173.3217
Cl42.20903.32173.3217

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 97.501 Cl2 As1 Cl4 97.501
Cl3 As1 Cl4 97.501
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.713      
2 Cl -0.238      
3 Cl -0.238      
4 Cl -0.238      


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 2.328 2.328
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -55.636 0.000 0.000
y 0.000 -55.636 0.000
z 0.000 0.000 -51.290
Traceless
 xyz
x -2.173 0.000 0.000
y 0.000 -2.173 0.000
z 0.000 0.000 4.346
Polar
3z2-r28.692
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 5.611 0.000 0.000
y 0.000 5.616 -0.000
z 0.000 -0.000 2.378


<r2> (average value of r2) Å2
<r2> 245.501
(<r2>)1/2 15.668