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: B2PLYP/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 B2PLYP/STO-3G
 hartrees
Energy at 0K-3575.452064
Energy at 298.15K-3575.450531
HF Energy-3575.432543
Nuclear repulsion energy539.039614
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 B2PLYP/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 458 458 13.51      
2 A1 204 204 11.95      
3 E 445 445 39.97      
3 E 445 445 39.97      
4 E 159 159 2.71      
4 E 159 159 2.71      

Unscaled Zero Point Vibrational Energy (zpe) 935.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 935.5 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 B2PLYP/STO-3G
ABC
0.06808 0.06808 0.04344

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/STO-3G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.672
Cl2 0.000 1.923 -0.435
Cl3 1.666 -0.962 -0.435
Cl4 -1.666 -0.962 -0.435

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.21922.21922.2192
Cl22.21923.33133.3313
Cl32.21923.33133.3313
Cl42.21923.33133.3313

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 97.278 Cl2 As1 Cl4 97.278
Cl3 As1 Cl4 97.278
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.725      
2 Cl -0.242      
3 Cl -0.242      
4 Cl -0.242      


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 2.401 2.401
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -55.627 0.000 0.000
y 0.000 -55.627 0.000
z 0.000 0.000 -51.194
Traceless
 xyz
x -2.216 0.000 0.000
y 0.000 -2.216 0.000
z 0.000 0.000 4.432
Polar
3z2-r28.865
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 5.714 0.000 0.000
y 0.000 5.713 0.000
z 0.000 0.000 2.424


<r2> (average value of r2) Å2
<r2> 247.037
(<r2>)1/2 15.717