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All results from a given calculation for ClSSCl (Disulfur dichloride)

using model chemistry: CCSD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CCSD(T)/6-31G*
 hartrees
Energy at 0K-1714.517974
Energy at 298.15K-1714.518288
HF Energy-1713.947754
Nuclear repulsion energy329.075682
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 CCSD(T)/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 527 507        
2 A 448 431        
3 A 199 191        
4 A 93 89        
5 B 441 425        
6 B 237 228        

Unscaled Zero Point Vibrational Energy (zpe) 972.6 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 935.7 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 CCSD(T)/6-31G*
ABC
0.17755 0.04481 0.03973

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.643 0.763 0.754
S2 -0.643 -0.763 0.754
Cl3 0.000 2.114 -0.709
Cl4 0.000 -2.114 -0.709

Atom - Atom Distances (Å)
  S1 S2 Cl3 Cl4
S11.99502.09313.2910
S21.99503.29102.0931
Cl32.09313.29104.2283
Cl43.29102.09314.2283

picture of Disulfur dichloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 S2 Cl4 107.197 S2 S1 Cl3 107.197
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability