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

using model chemistry: QCISD/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 QCISD/6-31+G**
 hartrees
Energy at 0K-1714.509106
Energy at 298.15K-1714.509465
HF Energy-1713.952242
Nuclear repulsion energy330.444499
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 QCISD/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 529 500 8.21      
2 A 467 441 29.82      
3 A 200 189 0.16      
4 A 90 85 0.32      
5 B 459 434 75.81      
6 B 239 226 6.40      

Unscaled Zero Point Vibrational Energy (zpe) 992.1 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 937.9 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 QCISD/6-31+G**
ABC
0.17610 0.04562 0.04031

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.646 0.763 0.757
S2 -0.646 -0.763 0.757
Cl3 0.000 2.091 -0.713
Cl4 0.000 -2.091 -0.713

Atom - Atom Distances (Å)
  S1 S2 Cl3 Cl4
S11.99842.08373.2740
S21.99843.27402.0837
Cl32.08373.27404.1815
Cl43.27402.08374.1815

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 106.633 S2 S1 Cl3 106.633
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability