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

using model chemistry: HF/CEP-121G

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 HF/CEP-121G
 hartrees
Energy at 0K-15.935078
Energy at 298.15K-15.933238
HF Energy-15.935078
Nuclear repulsion energy7.596869
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 HF/CEP-121G
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 561 512 35.10      

Unscaled Zero Point Vibrational Energy (zpe) 280.3 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 255.8 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 HF/CEP-121G
B
0.17226

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.682
S2 0.000 0.000 -1.407

Atom - Atom Distances (Å)
  As1 S2
As12.0897
S22.0897

picture of Arsenic monosulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.336      
2 S -0.336      


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 2.821 2.821
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.837 0.000 0.000
y 0.000 -24.795 0.000
z 0.000 0.000 -30.014
Traceless
 xyz
x -0.432 0.000 0.000
y 0.000 4.131 0.000
z 0.000 0.000 -3.698
Polar
3z2-r2-7.397
x2-y2-3.042
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.102 0.000 0.000
y 0.000 2.270 0.000
z 0.000 0.000 9.957


<r2> (average value of r2) Å2
<r2> 31.419
(<r2>)1/2 5.605