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

using model chemistry: CCSD/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-1317.217352
Energy at 298.15K-1317.217723
HF Energy-1316.576991
Nuclear repulsion energy191.167565
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/cc-pVQZ
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 543 516 10.39      
2 A1 212 201 0.45      
3 B2 546 519 60.64      

Unscaled Zero Point Vibrational Energy (zpe) 650.3 cm-1
Scaled (by 0.9505) Zero Point Vibrational Energy (zpe) 618.1 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/cc-pVQZ
ABC
0.47988 0.09735 0.08093

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.860
Cl2 0.000 1.574 -0.405
Cl3 0.000 -1.574 -0.405

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.01912.0191
Cl22.01913.1470
Cl32.01913.1470

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 102.392
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability