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

using model chemistry: MP2=FULL/cc-pVTZ

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=FULL/cc-pVTZ
 hartrees
Energy at 0K-1714.981290
Energy at 298.15K-1714.981763
HF Energy-1714.119927
Nuclear repulsion energy335.172168
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=FULL/cc-pVTZ
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 556 528 5.66      
2 A 499 474 34.90      
3 A 209 199 0.19      
4 A 95 90 0.10      
5 B 488 463 100.08      
6 B 247 235 5.20      

Unscaled Zero Point Vibrational Energy (zpe) 1047.2 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 994.2 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=FULL/cc-pVTZ
ABC
0.18213 0.04677 0.04134

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.632 0.749 0.746
S2 -0.632 -0.749 0.746
Cl3 0.000 2.068 -0.702
Cl4 0.000 -2.068 -0.702

Atom - Atom Distances (Å)
  S1 S2 Cl3 Cl4
S11.95992.05733.2293
S21.95993.22932.0573
Cl32.05733.22934.1354
Cl43.22932.05734.1354

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 106.978 S2 S1 Cl3 106.978
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability