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All results from a given calculation for AsCl (Arsenic monochloride)

using model chemistry: B1B95/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ
Energy calculated at B1B95/6-31G(2df,p)
 hartrees
Energy at 0K-2694.401742
Energy at 298.15K-2694.399888
HF Energy-2694.401742
Nuclear repulsion energy139.613887
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 B1B95/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 455 436 47.29      

Unscaled Zero Point Vibrational Energy (zpe) 227.5 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 217.9 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 B1B95/6-31G(2df,p)
B
0.15639

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.723
Cl2 0.000 0.000 -1.403

Atom - Atom Distances (Å)
  As1 Cl2
As12.1264
Cl22.1264

picture of Arsenic monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.222      
2 Cl -0.222      


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 1.104 1.104
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.185 0.000 0.000
y 0.000 -30.185 0.000
z 0.000 0.000 -29.177
Traceless
 xyz
x -0.504 0.000 0.000
y 0.000 -0.504 0.000
z 0.000 0.000 1.008
Polar
3z2-r22.016
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 4.432 0.000 0.000
y 0.000 4.432 0.000
z 0.000 0.000 7.827


<r2> (average value of r2) Å2
<r2> 69.373
(<r2>)1/2 8.329