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

using model chemistry: QCISD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-1310.861903
Energy at 298.15K-1310.862193
HF Energy-1310.436494
Nuclear repulsion energy189.032009
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/3-21G*
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 498 479 11.93      
2 A1 209 201 1.02      
3 B2 493 474 53.75      

Unscaled Zero Point Vibrational Energy (zpe) 600.1 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 576.8 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/3-21G*
ABC
0.47220 0.09494 0.07905

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.867
Cl2 0.000 1.593 -0.408
Cl3 0.000 -1.593 -0.408

Atom - Atom Distances (Å)
  S1 Cl2 Cl3
S12.04102.0410
Cl22.04103.1867
Cl32.04103.1867

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 102.642
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability