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All results from a given calculation for SCl2 (Sulfur dichloride)

using model chemistry: CCSD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/aug-cc-pVTZ
 hartrees
Energy at 0K-1317.167204
Energy at 298.15K-1317.167558
HF Energy-1316.565498
Nuclear repulsion energy189.848326
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 CCSD/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 533 510 9.20      
2 A1 208 199 0.41      
3 B2 535 511 57.64      

Unscaled Zero Point Vibrational Energy (zpe) 638.2 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 610.0 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 CCSD/aug-cc-pVTZ
ABC
0.47137 0.09617 0.07988

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.864
Cl2 0.000 1.581 -0.407
Cl3 0.000 -1.581 -0.407

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.02832.0283
Cl22.02833.1620
Cl32.02833.1620

picture of Sulfur dichloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 S1 Cl3 102.425
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability