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

using model chemistry: SVWN/3-21G

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 SVWN/3-21G
 hartrees
Energy at 0K-2679.374483
Energy at 298.15K-2679.372572
HF Energy-2679.374483
Nuclear repulsion energy131.476509
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 SVWN/3-21G
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 393 386 28.48      

Unscaled Zero Point Vibrational Energy (zpe) 196.4 cm-1
Scaled (by 0.9819) Zero Point Vibrational Energy (zpe) 192.9 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 SVWN/3-21G
B
0.13869

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.768
Cl2 0.000 0.000 -1.490

Atom - Atom Distances (Å)
  As1 Cl2
As12.2580
Cl22.2580

picture of Arsenic monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.296      
2 Cl -0.296      


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 2.129 2.129
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.702 0.000 0.000
y 0.000 -30.702 0.000
z 0.000 0.000 -31.287
Traceless
 xyz
x 0.293 0.000 0.000
y 0.000 0.293 0.000
z 0.000 0.000 -0.585
Polar
3z2-r2-1.170
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 1.954 0.000 0.000
y 0.000 1.954 0.000
z 0.000 0.000 7.620


<r2> (average value of r2) Å2
<r2> 76.501
(<r2>)1/2 8.747