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

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-1714.459761
Energy at 298.15K 
HF Energy-1713.952396
Nuclear repulsion energy331.703825
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 MP2/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP2/6-31+G**
ABC
0.17991 0.04560 0.04034

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.454 0.880 0.751
S2 -0.454 -0.880 0.751
Cl3 -0.454 2.045 -0.707
Cl4 0.454 -2.045 -0.707

Atom - Atom Distances (Å)
  S1 S2 Cl3 Cl4
S11.97982.07563.2680
S21.97983.26802.0756
Cl32.07563.26804.1904
Cl43.26802.07564.1904

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 107.362 S2 S1 Cl3 107.362
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability