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

using model chemistry: QCISD(T)/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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-1254.889936
Energy at 298.15K-1254.890148
HF Energy-1254.475021
Nuclear repulsion energy180.637886
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 QCISD(T)/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' 636 610        
2 A' 395 379        
3 A' 203 195        

Unscaled Zero Point Vibrational Energy (zpe) 616.8 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 591.7 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 QCISD(T)/6-31G*
ABC
0.58509 0.09000 0.07800

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.603 -0.612 0.000
S2 0.000 0.787 0.000
S3 1.703 -0.137 0.000

Atom - Atom Distances (Å)
  Cl1 S2 S3
Cl12.12793.3406
S22.12791.9378
S33.34061.9378

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 110.414
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability