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

using model chemistry: ROHF/6-31G

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 ROHF/6-31G
 hartrees
Energy at 0K-2629.255838
Energy at 298.15K-2629.253993
HF Energy-2629.255838
Nuclear repulsion energy134.976974
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 ROHF/6-31G
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 559 500 24.69      

Unscaled Zero Point Vibrational Energy (zpe) 279.2 cm-1
Scaled (by 0.8953) Zero Point Vibrational Energy (zpe) 250.0 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 ROHF/6-31G
B
0.17556

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.676
S2 0.000 0.000 -1.394

Atom - Atom Distances (Å)
  As1 S2
As12.0700
S22.0700

picture of Arsenic monosulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.353      
2 S -0.353      


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 2.714 2.714
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.886 0.000 0.000
y 0.000 -29.896 0.000
z 0.000 0.000 -35.501
Traceless
 xyz
x -0.188 0.000 0.000
y 0.000 4.298 0.000
z 0.000 0.000 -4.110
Polar
3z2-r2-8.220
x2-y2-2.991
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 66.633
(<r2>)1/2 8.163