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All results from a given calculation for ClS2 (Sulfur chloride)

using model chemistry: CID/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A"
Energy calculated at CID/6-31G*
 hartrees
Energy at 0K-1254.700758
Energy at 298.15K-1254.701078
HF Energy-1254.476794
Nuclear repulsion energy183.893064
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 CID/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 A' 626 578 8.39      
2 A' 483 446 74.53      
3 A' 228 211 2.50      

Unscaled Zero Point Vibrational Energy (zpe) 668.7 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 617.7 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 CID/6-31G*
ABC
0.57916 0.09488 0.08153

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.568 -0.563 0.000
S2 0.000 0.788 0.000
S3 1.666 -0.190 0.000

Atom - Atom Distances (Å)
  Cl1 S2 S3
Cl12.06953.2557
S22.06951.9317
S33.25571.9317

picture of Sulfur chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 S2 S3 108.865
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability