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

using model chemistry: MP2=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-1705.906788
Energy at 298.15K-1705.906675
HF Energy-1705.659569
Nuclear repulsion energy300.345880
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/3-21G
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 403 385 8.21      
2 A 379 361 1.30      
3 A 140 134 0.11      
4 A 65 62 0.44      
5 B 405 387 17.52      
6 B 171 163 2.65      

Unscaled Zero Point Vibrational Energy (zpe) 781.4 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 746.0 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/3-21G
ABC
0.13715 0.03895 0.03448

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.769 0.815 0.843
S2 -0.769 -0.815 0.843
Cl3 0.000 2.245 -0.794
Cl4 0.000 -2.245 -0.794

Atom - Atom Distances (Å)
  S1 S2 Cl3 Cl4
S12.24082.30603.5544
S22.24083.55442.3060
Cl32.30603.55444.4900
Cl43.55442.30604.4900

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 102.830 S2 S1 Cl3 102.830
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability