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

using model chemistry: CISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-1254.703514
Energy at 298.15K-1254.703696
HF Energy-1254.363401
Nuclear repulsion energy178.608967
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 CISD/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 A' 503 466 50.88      
2 A' 482 446 3.02      
3 A' 190 175 1.26      

Unscaled Zero Point Vibrational Energy (zpe) 586.9 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 543.4 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 CISD/6-31G*
ABC
0.60825 0.08715 0.07622

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.724 0.000
S2 1.738 -0.451 0.000
S3 -1.738 -0.318 0.000

Atom - Atom Distances (Å)
  Cl1 S2 S3
Cl12.09772.0260
S22.09773.4782
S32.02603.4782

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 31.864
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability