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

using model chemistry: PBE1PBE/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at PBE1PBE/6-31G**
 hartrees
Energy at 0K-3613.622365
Energy at 298.15K-3613.620947
HF Energy-3613.622365
Nuclear repulsion energy546.599182
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 PBE1PBE/6-31G**
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 428 408 25.62      
2 A1 206 196 3.34      
3 E 402 383 101.94      
3 E 402 383 101.94      
4 E 167 159 0.88      
4 E 167 159 0.88      

Unscaled Zero Point Vibrational Energy (zpe) 885.3 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 843.8 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 PBE1PBE/6-31G**
ABC
0.07017 0.07017 0.04404

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.642
Cl2 0.000 1.910 -0.415
Cl3 1.654 -0.955 -0.415
Cl4 -1.654 -0.955 -0.415

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.18322.18322.1832
Cl22.18323.30873.3087
Cl32.18323.30873.3087
Cl42.18323.30873.3087

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 98.534 Cl2 As1 Cl4 98.534
Cl3 As1 Cl4 98.534
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.373      
2 Cl -0.124      
3 Cl -0.124      
4 Cl -0.124      


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 1.728 1.728
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -56.879 0.000 0.000
y 0.000 -56.879 0.000
z 0.000 0.000 -54.073
Traceless
 xyz
x -1.403 0.000 0.000
y 0.000 -1.403 0.000
z 0.000 0.000 2.805
Polar
3z2-r25.611
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 9.573 0.000 0.000
y 0.000 9.573 0.000
z 0.000 0.000 6.275


<r2> (average value of r2) Å2
<r2> 243.432
(<r2>)1/2 15.602