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

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 C2V 1A1
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-1316.801773
Energy at 298.15K-1316.802142
HF Energy-1316.435128
Nuclear repulsion energy189.833859
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 A1 543 503 14.72      
2 A1 217 201 1.26      
3 B2 548 508 61.52      

Unscaled Zero Point Vibrational Energy (zpe) 654.1 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 605.5 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
0.47853 0.09556 0.07965

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.862
Cl2 0.000 1.588 -0.405
Cl3 0.000 -1.588 -0.405

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.03172.0317
Cl22.03173.1764
Cl32.03173.1764

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 102.833
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability