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

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-1714.596569
Energy at 298.15K-1714.596980
HF Energy-1714.054486
Nuclear repulsion energy330.310156
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/TZVP
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 529 502 5.17      
2 A 479 454 37.27      
3 A 205 194 0.27      
4 A 96 91 0.26      
5 B 471 446 91.40      
6 B 244 231 6.91      

Unscaled Zero Point Vibrational Energy (zpe) 1011.4 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 958.7 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/TZVP
ABC
0.17844 0.04520 0.04007

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.461 0.880 0.752
S2 -0.461 -0.880 0.752
Cl3 -0.461 2.054 -0.707
Cl4 0.461 -2.054 -0.707

Atom - Atom Distances (Å)
  S1 S2 Cl3 Cl4
S11.98622.08713.2768
S21.98623.27682.0871
Cl32.08713.27684.2101
Cl43.27682.08714.2101

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 107.086 S2 S1 Cl3 107.086
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability