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

using model chemistry: B1B95/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 B1B95/STO-3G
 hartrees
Energy at 0K-3576.827758
Energy at 298.15K-3576.826205
HF Energy-3576.827758
Nuclear repulsion energy541.341060
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 B1B95/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 460 406 14.84      
2 A1 200 177 10.96      
3 E 443 391 44.76      
3 E 443 391 44.74      
4 E 155 137 2.47      
4 E 155 137 2.47      

Unscaled Zero Point Vibrational Energy (zpe) 928.0 cm-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 819.4 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 B1B95/STO-3G
ABC
0.06870 0.06870 0.04368

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/STO-3G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.665
Cl2 0.000 1.918 -0.430
Cl3 1.661 -0.959 -0.430
Cl4 -1.661 -0.959 -0.430

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.20862.20862.2086
Cl22.20863.32233.3223
Cl32.20863.32233.3223
Cl42.20863.32233.3223

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 97.549 Cl2 As1 Cl4 97.549
Cl3 As1 Cl4 97.549
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.704      
2 Cl -0.235      
3 Cl -0.235      
4 Cl -0.235      


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 2.312 2.312
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -55.431 0.000 0.000
y 0.000 -55.431 0.000
z 0.000 0.000 -51.113
Traceless
 xyz
x -2.159 0.000 0.000
y 0.000 -2.159 0.000
z 0.000 0.000 4.318
Polar
3z2-r28.636
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 5.635 0.000 0.000
y 0.000 5.635 0.000
z 0.000 0.000 2.415


<r2> (average value of r2) Å2
<r2> 245.378
(<r2>)1/2 15.665