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All results from a given calculation for AsS (Arsenic monosulfide)

using model chemistry: B97D3/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at B97D3/6-311G*
 hartrees
Energy at 0K-2635.180789
Energy at 298.15K-2635.178930
HF Energy-2635.180789
Nuclear repulsion energy136.170899
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 B97D3/6-311G*
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 536 536 14.81      

Unscaled Zero Point Vibrational Energy (zpe) 268.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 268.1 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 B97D3/6-311G*
B
0.17868

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.670
S2 0.000 0.000 -1.382

Atom - Atom Distances (Å)
  As1 S2
As12.0519
S22.0519

picture of Arsenic monosulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.133      
2 S -0.133      


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 1.386 1.386
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.377 0.000 0.000
y 0.000 -29.097 0.000
z 0.000 0.000 -30.665
Traceless
 xyz
x -2.496 0.000 0.000
y 0.000 2.424 0.000
z 0.000 0.000 0.072
Polar
3z2-r20.144
x2-y2-3.279
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.512 0.000 0.000
y 0.000 3.316 0.000
z 0.000 0.000 10.075


<r2> (average value of r2) Å2
<r2> 64.550
(<r2>)1/2 8.034