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All results from a given calculation for ClS2 (Sulfur chloride)

using model chemistry: TPSSh/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-1256.584570
Energy at 298.15K-1256.584851
HF Energy-1256.584570
Nuclear repulsion energy182.682760
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 TPSSh/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 665 642 32.91      
2 A' 434 419 97.04      
3 A' 210 202 3.31      

Unscaled Zero Point Vibrational Energy (zpe) 654.4 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 631.5 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 TPSSh/6-31G(2df,p)
ABC
0.61665 0.09117 0.07943

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.590 -0.554 0.000
S2 0.000 0.767 0.000
S3 1.690 -0.178 0.000

Atom - Atom Distances (Å)
  Cl1 S2 S3
Cl12.06753.3013
S22.06751.9362
S33.30131.9362

picture of Sulfur chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 S2 S3 111.049
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability