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

using model chemistry: HF/TZVP

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/TZVP
 hartrees
Energy at 0K-2631.728712
Energy at 298.15K-2631.726946
HF Energy-2631.728712
Nuclear repulsion energy139.442622
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/TZVP
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 699 636 176.09      

Unscaled Zero Point Vibrational Energy (zpe) 349.7 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 317.7 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/TZVP
B
0.18737

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.654
S2 0.000 0.000 -1.349

Atom - Atom Distances (Å)
  As1 S2
As12.0037
S22.0037

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/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.253      
2 S -0.253      


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 1.920 1.920
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.293 0.000 0.000
y 0.000 -32.590 0.000
z 0.000 0.000 -31.863
Traceless
 xyz
x 2.933 0.000 0.000
y 0.000 -2.012 0.000
z 0.000 0.000 -0.922
Polar
3z2-r2-1.843
x2-y23.297
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.245 0.000 0.000
y 0.000 3.251 0.000
z 0.000 0.000 7.300


<r2> (average value of r2) Å2
<r2> 62.781
(<r2>)1/2 7.923