return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: BLYP/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 BLYP/6-31G*
 hartrees
Energy at 0K-2631.941286
Energy at 298.15K-2631.939417
HF Energy-2631.941286
Nuclear repulsion energy135.242352
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 BLYP/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 526 522 13.13      

Unscaled Zero Point Vibrational Energy (zpe) 263.1 cm-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 261.0 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 BLYP/6-31G*
B
0.17625

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.675
S2 0.000 0.000 -1.391

Atom - Atom Distances (Å)
  As1 S2
As12.0660
S22.0660

picture of Arsenic monosulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.055      
2 S -0.055      


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 1.272 1.272
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.925 0.000 0.000
y 0.000 -32.124 0.000
z 0.000 0.000 -30.423
Traceless
 xyz
x 2.349 0.000 0.000
y 0.000 -2.450 0.000
z 0.000 0.000 0.101
Polar
3z2-r20.202
x2-y23.199
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> 65.036
(<r2>)1/2 8.064