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

using model chemistry: TPSSh/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at TPSSh/cc-pVDZ
 hartrees
Energy at 0K-1318.625205
Energy at 298.15K-1318.625482
HF Energy-1318.625205
Nuclear repulsion energy186.687665
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 TPSSh/cc-pVDZ
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 506 492 10.60      
2 A1 195 190 0.55      
3 B2 488 474 82.50      

Unscaled Zero Point Vibrational Energy (zpe) 594.3 cm-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 577.9 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 TPSSh/cc-pVDZ
ABC
0.47666 0.09133 0.07664

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.863
Cl2 0.000 1.625 -0.406
Cl3 0.000 -1.625 -0.406

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.06182.0618
Cl22.06183.2492
Cl32.06183.2492

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 103.986
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability