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

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-1714.451005
Energy at 298.15K-1714.451408
HF Energy-1713.948681
Nuclear repulsion energy331.751483
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 MP2/6-31G*
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 542 511 7.09      
2 A 478 451 33.95      
3 A 207 195 0.18      
4 A 97 92 0.31      
5 B 468 442 85.85      
6 B 246 232 7.63      

Unscaled Zero Point Vibrational Energy (zpe) 1018.8 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 960.7 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 MP2/6-31G*
ABC
0.18149 0.04541 0.04027

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.452 0.868 0.732
S2 -0.452 -0.868 0.732
Cl3 -0.452 2.070 -0.689
Cl4 0.452 -2.070 -0.689

Atom - Atom Distances (Å)
  S1 S2 Cl3 Cl4
S11.95722.06983.2637
S21.95723.26372.0698
Cl32.06983.26374.2386
Cl43.26372.06984.2386

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 108.246 S2 S1 Cl3 108.246
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability