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All results from a given calculation for SCl (sulfur monochloride)

using model chemistry: ROMP2/aug-cc-pVDZ

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 ROMP2/aug-cc-pVDZ
 hartrees
Energy at 0K-857.267763
Energy at 298.15K-857.267437
HF Energy-857.002941
Nuclear repulsion energy71.104876
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 ROMP2/aug-cc-pVDZ
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 557 557        

Unscaled Zero Point Vibrational Energy (zpe) 278.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 278.4 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 ROMP2/aug-cc-pVDZ
B
0.24629

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 -1.043
Cl2 0.000 0.000 0.982

Atom - Atom Distances (Å)
  S1 Cl2
S12.0244
Cl22.0244

picture of sulfur monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.235      
2 Cl -0.235      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


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> 49.549
(<r2>)1/2 7.039