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

using model chemistry: QCISD(T)/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 QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-1317.181535
Energy at 298.15K-1317.181861
HF Energy-1316.563205
Nuclear repulsion energy188.979164
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)/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 522 495        
2 A1 202 192        
3 B2 521 494        

Unscaled Zero Point Vibrational Energy (zpe) 622.2 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 590.2 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)/cc-pVTZ
ABC
0.47164 0.09492 0.07902

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.868
Cl2 0.000 1.594 -0.408
Cl3 0.000 -1.594 -0.408

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.04172.0417
Cl22.04173.1871
Cl32.04173.1871

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 102.616
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability